#------------------------------------------------------------------------------
#$Date: 2021-01-01 06:05:13 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242000
loop_
_publ_author_name
'Liebing, Phil'
'Oehler, Florian'
'Witzorke, Juliane'
'Schmeide, Marten'
_publ_section_title
;
 From zero- to three-dimensional heterobimetallic coordination polymers
 with the [Pt{SSC-N(CH2COO)2}2]4− metalloligand
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7838
_journal_page_last               7846
_journal_paper_doi               10.1039/D0CE01389G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C10 H24 Mn2 N2 O16 Pt S4, H2 O'
_chemical_formula_sum            'C10 H26 Mn2 N2 O17 Pt S4'
_chemical_formula_weight         879.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc266mtw
_audit_creation_date             2019-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-15 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.720(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.8063(6)
_cell_length_b                   10.7668(2)
_cell_length_c                   23.2567(5)
_cell_measurement_reflns_used    36799
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.050
_cell_volume                     6461.4(2)
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36799
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.050
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.409
_exptl_absorpt_correction_T_max  0.3311
_exptl_absorpt_correction_T_min  0.1496
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-Area, X-Red and X-Shape (STOE & Cie, 2018/12)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.652
_refine_diff_density_min         -1.897
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0198P)²+47.7422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6661
_reflns_number_total             7050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01389g2.cif
_cod_data_source_block           li0440
_cod_database_code               7242000
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.396
_shelx_estimated_absorpt_t_min   0.227
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O17(H17A,H17B)
2.b Rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B),
 O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C7(H7A,H7B), C9(H9C,H9D)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.46916(2) 0.89593(2) 0.62097(2) 0.02172(5) Uani 1 1 d . . . . .
Mn1 Mn 0.30991(2) 0.43579(5) 0.53753(2) 0.01772(11) Uani 1 1 d . . . . .
Mn2 Mn 0.29832(2) 0.51091(5) 0.75510(2) 0.01694(11) Uani 1 1 d . . . . .
S1 S 0.40020(4) 0.80635(10) 0.66811(4) 0.02345(19) Uani 1 1 d . . . . .
S2 S 0.39848(4) 0.93049(10) 0.56076(4) 0.0244(2) Uani 1 1 d . . . . .
S3 S 0.54019(4) 0.85705(10) 0.68031(4) 0.0253(2) Uani 1 1 d . . . . .
S4 S 0.53827(4) 0.98616(10) 0.57403(4) 0.0263(2) Uani 1 1 d . . . . .
O1 O 0.29150(11) 0.6016(2) 0.58157(11) 0.0223(6) Uani 1 1 d . . . . .
O2 O 0.26791(11) 0.5537(2) 0.67104(11) 0.0220(5) Uani 1 1 d . . . . .
O3 O 0.26204(10) 1.0713(2) 0.51002(11) 0.0211(5) Uani 1 1 d . . . . .
O4 O 0.28372(12) 1.0817(2) 0.60253(11) 0.0264(6) Uani 1 1 d . . . . .
O5 O 0.64925(11) 0.6923(2) 0.62857(11) 0.0219(5) Uani 1 1 d . . . . .
O6 O 0.69019(10) 0.6993(2) 0.71394(10) 0.0191(5) Uani 1 1 d . . . . .
O7 O 0.62818(12) 1.2061(3) 0.64101(12) 0.0272(6) Uani 1 1 d . . . . .
O8 O 0.66733(13) 1.2245(3) 0.55764(12) 0.0328(7) Uani 1 1 d . . . . .
O9 O 0.38304(11) 0.4314(3) 0.59116(13) 0.0321(7) Uani 1 1 d . . . . .
H9A H 0.376826 0.402982 0.627263 0.048 Uiso 1 1 d GR . . . .
H9B H 0.395291 0.509079 0.597912 0.048 Uiso 1 1 d GR . . . .
O10 O 0.27209(11) 0.3256(2) 0.60153(11) 0.0226(5) Uani 1 1 d . . . . .
H10A H 0.279033 0.245097 0.596572 0.034 Uiso 1 1 d GR . . . .
H10B H 0.237694 0.329349 0.597284 0.034 Uiso 1 1 d GR . . . .
O11 O 0.35123(11) 0.5365(3) 0.47147(12) 0.0274(6) Uani 1 1 d . . . . .
H11A H 0.384644 0.523444 0.475362 0.041 Uiso 1 1 d GR . . . .
H11B H 0.347790 0.616826 0.476596 0.041 Uiso 1 1 d GR . . . .
O12 O 0.33128(11) 0.2639(2) 0.49011(11) 0.0220(5) Uani 1 1 d . . . . .
H12A H 0.365963 0.246361 0.493831 0.033 Uiso 1 1 d GR . . . .
H12B H 0.327454 0.273152 0.451160 0.033 Uiso 1 1 d GR . . . .
O13 O 0.28577(10) 0.3175(2) 0.72761(11) 0.0203(5) Uani 1 1 d . . . . .
H13A H 0.315296 0.274933 0.730089 0.030 Uiso 1 1 d GR . . . .
H13B H 0.277593 0.313992 0.690302 0.030 Uiso 1 1 d GR . . . .
O14 O 0.37285(12) 0.4870(3) 0.71519(14) 0.0332(7) Uani 1 1 d . . . . .
H14A H 0.399147 0.500148 0.740447 0.050 Uiso 1 1 d GR . . . .
H14B H 0.378239 0.545686 0.688240 0.050 Uiso 1 1 d GR . . . .
O15 O 0.22040(10) 0.5118(2) 0.78859(11) 0.0192(5) Uani 1 1 d . . . . .
H15A H 0.199145 0.561890 0.767677 0.029 Uiso 1 1 d GR . . . .
H15B H 0.219375 0.547017 0.824086 0.029 Uiso 1 1 d GR . . . .
O16 O 0.32917(11) 0.4449(2) 0.83687(11) 0.0245(6) Uani 1 1 d . . . . .
H16A H 0.304057 0.439878 0.862619 0.037 Uiso 1 1 d GR . . . .
H16B H 0.350908 0.500444 0.852128 0.037 Uiso 1 1 d GR . . . .
O17 O 0.36211(11) 0.1495(3) 0.74783(12) 0.0269(6) Uani 1 1 d . . . . .
H17A H 0.392433 0.154193 0.732178 0.040 Uiso 1 1 d G . . . .
H17B H 0.368229 0.157953 0.784522 0.040 Uiso 1 1 d G . . . .
N1 N 0.31168(11) 0.8384(3) 0.60691(12) 0.0144(6) Uani 1 1 d . . . . .
N2 N 0.62733(11) 0.9466(3) 0.63277(12) 0.0161(6) Uani 1 1 d . . . . .
C1 C 0.28186(13) 0.6285(3) 0.63234(15) 0.0159(7) Uani 1 1 d . . . . .
C2 C 0.28469(13) 0.7643(3) 0.64969(14) 0.0155(6) Uani 1 1 d . . . . .
H2A H 0.249151 0.797106 0.654353 0.019 Uiso 1 1 calc R . . . .
H2B H 0.303024 0.771578 0.687187 0.019 Uiso 1 1 calc R . . . .
C3 C 0.27540(14) 1.0227(3) 0.55739(15) 0.0176(7) Uani 1 1 d . . . . .
C4 C 0.28303(14) 0.8826(3) 0.55671(15) 0.0174(7) Uani 1 1 d . . . . .
H4A H 0.248725 0.841560 0.555185 0.021 Uiso 1 1 calc R . . . .
H4B H 0.301964 0.859131 0.521581 0.021 Uiso 1 1 calc R . . . .
C5 C 0.36186(14) 0.8553(3) 0.61138(14) 0.0182(7) Uani 1 1 d . . . . .
C6 C 0.66573(13) 0.7479(3) 0.67150(15) 0.0169(7) Uani 1 1 d . . . . .
C7 C 0.65702(14) 0.8878(3) 0.67900(15) 0.0170(7) Uani 1 1 d . . . . .
H7A H 0.638791 0.901680 0.715642 0.020 Uiso 1 1 calc R . . . .
H7B H 0.691203 0.929127 0.682118 0.020 Uiso 1 1 calc R . . . .
C8 C 0.64906(14) 1.1619(3) 0.59712(15) 0.0183(7) Uani 1 1 d . . . . .
C9 C 0.65413(14) 1.0209(3) 0.58948(15) 0.0167(7) Uani 1 1 d . . . . .
H9C H 0.640315 0.998223 0.550992 0.020 Uiso 1 1 calc R . . . .
H9D H 0.691376 0.998866 0.590527 0.020 Uiso 1 1 calc R . . . .
C10 C 0.57702(15) 0.9321(3) 0.62958(16) 0.0198(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12966737 2020
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S2 75.45(3) . . ?
S1 Pt1 S3 104.47(3) . . ?
S1 Pt1 S4 179.79(4) . . ?
S2 Pt1 S3 178.73(4) . . ?
S2 Pt1 S4 104.64(3) . . ?
S4 Pt1 S3 75.44(3) . . ?
O1 Mn1 O3 94.66(11) . 7_566 ?
O1 Mn1 O9 86.63(11) . . ?
O1 Mn1 O10 91.37(10) . . ?
O1 Mn1 O11 92.07(11) . . ?
O1 Mn1 O12 178.35(11) . . ?
O3 Mn1 O9 175.77(11) 7_566 . ?
O3 Mn1 O11 94.73(11) 7_566 . ?
O3 Mn1 O12 86.18(10) 7_566 . ?
O10 Mn1 O3 86.55(10) . 7_566 ?
O10 Mn1 O9 89.40(11) . . ?
O10 Mn1 O11 176.22(11) . . ?
O10 Mn1 O12 90.09(10) . . ?
O11 Mn1 O9 89.24(12) . . ?
O11 Mn1 O12 86.45(10) . . ?
O12 Mn1 O9 92.63(11) . . ?
O2 Mn2 O6 98.53(10) . 2_656 ?
O2 Mn2 O13 83.55(10) . . ?
O2 Mn2 O14 87.22(11) . . ?
O2 Mn2 O15 89.77(10) . . ?
O2 Mn2 O16 173.24(10) . . ?
O6 Mn2 O13 177.46(10) 2_656 . ?
O6 Mn2 O16 88.17(10) 2_656 . ?
O14 Mn2 O6 97.77(11) . 2_656 ?
O14 Mn2 O13 83.75(11) . . ?
O14 Mn2 O15 172.01(11) . . ?
O14 Mn2 O16 91.08(12) . . ?
O15 Mn2 O6 90.00(10) . 2_656 ?
O15 Mn2 O13 88.55(10) . . ?
O15 Mn2 O16 91.05(10) . . ?
O16 Mn2 O13 89.77(10) . . ?
C5 S1 Pt1 86.98(13) . . ?
C5 S2 Pt1 86.89(12) . . ?
C10 S3 Pt1 86.94(13) . . ?
C10 S4 Pt1 87.03(13) . . ?
C1 O1 Mn1 134.8(2) . . ?
C1 O2 Mn2 132.9(2) . . ?
C3 O3 Mn1 131.1(2) . 7_566 ?
C6 O6 Mn2 134.7(2) . 2_656 ?
C4 N1 C2 119.0(3) . . ?
C5 N1 C2 120.1(3) . . ?
C5 N1 C4 120.7(3) . . ?
C7 N2 C9 119.7(3) . . ?
C10 N2 C7 120.1(3) . . ?
C10 N2 C9 120.1(3) . . ?
O1 C1 O2 126.2(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 C2 116.0(3) . . ?
N1 C2 C1 111.5(3) . . ?
O3 C3 C4 115.8(3) . . ?
O4 C3 O3 124.5(3) . . ?
O4 C3 C4 119.6(3) . . ?
N1 C4 C3 112.4(3) . . ?
S2 C5 S1 110.7(2) . . ?
N1 C5 S1 125.2(3) . . ?
N1 C5 S2 124.1(3) . . ?
O5 C6 O6 126.0(3) . . ?
O5 C6 C7 121.2(3) . . ?
O6 C6 C7 112.7(3) . . ?
N2 C7 C6 114.8(3) . . ?
O7 C8 C9 120.5(3) . . ?
O8 C8 O7 124.7(3) . . ?
O8 C8 C9 114.8(3) . . ?
N2 C9 C8 114.8(3) . . ?
S4 C10 S3 110.5(2) . . ?
N2 C10 S3 124.9(3) . . ?
N2 C10 S4 124.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.3125(9) . ?
Pt1 S2 2.3155(9) . ?
Pt1 S3 2.3187(9) . ?
Pt1 S4 2.3163(10) . ?
Mn1 O1 2.116(3) . ?
Mn1 O3 2.151(3) 7_566 ?
Mn1 O9 2.249(3) . ?
Mn1 O10 2.148(3) . ?
Mn1 O11 2.171(3) . ?
Mn1 O12 2.227(3) . ?
Mn2 O2 2.147(2) . ?
Mn2 O6 2.171(2) 2_656 ?
Mn2 O13 2.201(2) . ?
Mn2 O14 2.161(3) . ?
Mn2 O15 2.165(3) . ?
Mn2 O16 2.172(3) . ?
S1 C5 1.722(4) . ?
S2 C5 1.722(4) . ?
S3 C10 1.725(4) . ?
S4 C10 1.725(4) . ?
O1 C1 1.244(4) . ?
O2 C1 1.264(4) . ?
O3 C3 1.264(4) . ?
O4 C3 1.243(4) . ?
O5 C6 1.235(4) . ?
O6 C6 1.277(4) . ?
O7 C8 1.254(5) . ?
O8 C8 1.237(5) . ?
N1 C2 1.459(4) . ?
N1 C4 1.454(4) . ?
N1 C5 1.311(5) . ?
N2 C7 1.457(4) . ?
N2 C9 1.466(4) . ?
N2 C10 1.309(5) . ?
C1 C2 1.519(5) . ?
C3 C4 1.521(5) . ?
C6 C7 1.533(5) . ?
C8 C9 1.534(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9A O14 0.91 2.24 2.961(4) 135.8 . yes
O10 H10A O4 0.89 1.77 2.643(4) 165.7 1_545 yes
O11 H11B O8 0.88 1.92 2.702(4) 147.1 5_676 yes
O12 H12B O5 0.92 1.99 2.851(4) 155.7 5_666 yes
O13 H13A O17 0.89 1.85 2.711(4) 160.6 . yes
O13 H13B O10 0.89 2.07 2.950(4) 168.6 . yes
O14 H14B S1 0.90 2.90 3.680(3) 145.2 . yes
O15 H15A O17 0.91 1.87 2.721(4) 155.1 4_556 yes
O15 H15B O4 0.91 1.75 2.645(4) 167.7 4_546 yes
O16 H16B O5 0.89 2.11 2.835(4) 137.5 2_656 yes
O17 H17B O7 0.87 1.81 2.665(4) 167.1 2_646 yes
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.725 817.0 282.5 ?
2 0.500 0.500 -0.888 817.0 282.5 ?
