#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:11:40 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059447.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_7059447
loop_
_publ_author_name
'Ahmad, M. Shahwaz'
'Khalid, Mohd'
'Khan, M. Shahnawaz'
'Shahid, M.'
'Ahmad, Musheer'
Monika,
'Ansari, Azaj'
'Ashafaq, Mo'
_publ_section_title
;
 Exploring catecholase activity in dinuclear Mn(ii) and Cu(ii) complexes:
 an experimental and theoretical approach
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7998
_journal_page_last               8009
_journal_paper_doi               10.1039/D0NJ00605J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C32 H24 Mn2 N4 O8 S2'
_chemical_formula_sum            'C32 H24 Mn2 N4 O8 S2'
_chemical_formula_weight         766.58
_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'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-01-25 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.184(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.306(12)
_cell_length_b                   13.387(8)
_cell_length_c                   13.863(8)
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.085
_cell_measurement_theta_min      2.627
_cell_volume                     3711(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9852
_diffrn_measured_fraction_theta_max 0.9852
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17785
_diffrn_reflns_theta_full        23.3444
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.5233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1455 before and 0.1105 after correction.
The Ratio of minimum to maximum transmission is 0.7026.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.3719
_exptl_crystal_description       needle
_exptl_crystal_F_000             1564.4358
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.0276
_refine_diff_density_min         -0.7195
_refine_diff_density_rms         0.1240
_refine_ls_d_res_high            0.8968
_refine_ls_d_res_low             7.7524
_refine_ls_goodness_of_fit_ref   1.0675
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0675
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1270P)²+31.4730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2705
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1885
_reflns_number_total             2659
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj00605j2.cif
_cod_data_source_block           3i
_cod_depositor_comments
;Adding full bibliography for 7059446--7059447.cif.

 Adding full bibliography for 7059446--7059447.cif.
;
_cod_database_code               7059447
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C1(H1), C2(H2), C3(H3), C10(H10), C9(H9), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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_refinement_flags_posn
Mn1 Mn 0.71066(5) 0.85354(8) 0.52536(11) 0.0670(6) Uani 1.000000 .
S1 S 0.69309(13) 0.8379(2) 0.7153(2) 0.0915(9) Uani 1.000000 .
O1 O 0.7409(3) 0.6984(4) 0.5785(5) 0.0764(17) Uani 1.000000 .
O2 O 0.7929(3) 0.6003(5) 0.7106(6) 0.107(2) Uani 1.000000 .
O3 O 0.8735(5) 0.9545(9) 0.7824(10) 0.210(7) Uani 1.000000 .
O4 O 0.7981(3) 0.9177(5) 0.6312(7) 0.104(2) Uani 1.000000 .
N1 N 0.6609(3) 1.0040(5) 0.4807(6) 0.0672(18) Uani 1.000000 .
N2 N 0.6017(3) 0.8192(5) 0.4438(5) 0.0626(17) Uani 1.000000 .
C1 C 0.6903(4) 1.0950(6) 0.4972(8) 0.078(3) Uani 1.000000 .
H1 H 0.7366(4) 1.0982(6) 0.5278(8) 0.094(3) Uiso 1.000000 R
C2 C 0.6549(5) 1.1835(6) 0.4706(9) 0.088(3) Uani 1.000000 .
H2 H 0.6771(5) 1.2445(6) 0.4833(9) 0.106(4) Uiso 1.000000 R
C3 C 0.5865(5) 1.1797(7) 0.4250(8) 0.088(3) Uani 1.000000 .
H3 H 0.5620(5) 1.2385(7) 0.4067(8) 0.105(4) Uiso 1.000000 R
C4 C 0.5534(4) 1.0865(6) 0.4061(6) 0.063(2) Uani 1.000000 .
C5 C 0.4820(4) 1.0765(8) 0.3603(7) 0.077(3) Uani 1.000000 .
H5 H 0.4557(4) 1.1337(8) 0.3431(7) 0.093(3) Uiso 1.000000 R
C6 C 0.4525(4) 0.9870(7) 0.3418(7) 0.076(3) Uani 1.000000 .
H6 H 0.4062(4) 0.9832(7) 0.3109(7) 0.091(3) Uiso 1.000000 R
C7 C 0.4910(4) 0.8959(7) 0.3690(6) 0.065(2) Uani 1.000000 .
C8 C 0.4632(4) 0.7991(8) 0.3523(8) 0.082(3) Uani 1.000000 .
H8 H 0.4172(4) 0.7907(8) 0.3220(8) 0.099(3) Uiso 1.000000 R
C9 C 0.5041(5) 0.7178(8) 0.3808(9) 0.096(3) Uani 1.000000 .
H9 H 0.4856(5) 0.6541(8) 0.3711(9) 0.115(4) Uiso 1.000000 R
C10 C 0.5732(5) 0.7287(7) 0.4242(8) 0.084(3) Uani 1.000000 .
H10 H 0.6000(5) 0.6720(7) 0.4398(8) 0.100(3) Uiso 1.000000 R
C11 C 0.5620(3) 0.9023(6) 0.4157(6) 0.0558(19) Uani 1.000000 .
C12 C 0.5933(3) 0.9993(5) 0.4367(6) 0.0532(18) Uani 1.000000 .
C13 C 0.7503(4) 0.6623(6) 0.6676(9) 0.075(3) Uani 1.000000 .
C14 C 0.7054(6) 0.7018(8) 0.7231(9) 0.097(3) Uani 1.000000 .
H14a H 0.7244(6) 0.6830(8) 0.7949(9) 0.116(4) Uiso 1.000000 R
H14b H 0.6621(6) 0.6697(8) 0.6948(9) 0.116(4) Uiso 1.000000 R
C15 C 0.7753(6) 0.8777(8) 0.7890(10) 0.109(4) Uani 1.000000 .
H15a H 0.7717(6) 0.9284(8) 0.8369(10) 0.131(5) Uiso 1.000000 R
H15b H 0.7989(6) 0.8214(8) 0.8293(10) 0.131(5) Uiso 1.000000 R
C16 C 0.8177(5) 0.9196(8) 0.7304(12) 0.105(4) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34780 0.73268 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12444 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O1 Mn1 S1 148.91(17) 7_666 . ?
O1 Mn1 S1 74.66(18) . . ?
O1 Mn1 N1 167.9(2) . . ?
O1 Mn1 N1 113.1(3) 7_666 . ?
O4 Mn1 S1 75.4(2) . . ?
O4 Mn1 O1 94.9(3) . 7_666 ?
O4 Mn1 O1 93.7(3) . . ?
O4 Mn1 N1 92.6(2) . . ?
O4 Mn1 N2 160.0(3) . . ?
N1 Mn1 S1 97.0(2) . . ?
N2 Mn1 S1 90.44(19) . . ?
N2 Mn1 O1 96.1(2) . . ?
N2 Mn1 O1 104.3(2) . 7_666 ?
N2 Mn1 N1 74.9(2) . . ?
C14 S1 Mn1 93.8(4) . . ?
C15 S1 Mn1 95.3(5) . . ?
C15 S1 C14 99.9(5) . . ?
C13 O1 Mn1 125.0(5) . 7_666 ?
C13 O1 Mn1 127.2(6) . . ?
C16 O4 Mn1 129.1(7) . . ?
C1 N1 Mn1 127.6(5) . . ?
C1 N1 C12 118.4(6) . . ?
C12 N1 Mn1 114.0(5) . . ?
C10 N2 Mn1 127.1(5) . . ?
C10 N2 C11 118.9(7) . . ?
C11 N2 Mn1 113.9(5) . . ?
C2 C1 N1 123.2(8) . . ?
C1 C2 C3 119.0(8) . . ?
C2 C3 C4 120.0(8) . . ?
C3 C4 C12 117.6(7) . . ?
C5 C4 C3 123.3(7) . . ?
C5 C4 C12 119.1(8) . . ?
C6 C5 C4 121.6(7) . . ?
C5 C6 C7 121.3(7) . . ?
C6 C7 C11 119.1(8) . . ?
C8 C7 C6 124.3(7) . . ?
C8 C7 C11 116.6(8) . . ?
C9 C8 C7 119.6(8) . . ?
C10 C9 C8 121.1(9) . . ?
C9 C10 N2 121.3(9) . . ?
C7 C11 N2 122.3(7) . . ?
C7 C11 C12 119.1(7) . . ?
C12 C11 N2 118.5(6) . . ?
C4 C12 N1 121.9(7) . . ?
C4 C12 C11 119.6(6) . . ?
C11 C12 N1 118.4(6) . . ?
O2 C13 O1 124.7(10) . . ?
C14 C13 O1 116.4(8) . . ?
C14 C13 O2 118.8(10) . . ?
C13 C14 S1 114.7(7) . . ?
C16 C15 S1 117.1(8) . . ?
O4 C16 O3 121.1(15) . . ?
C15 C16 O3 117.0(14) . . ?
C15 C16 O4 121.9(9) . . ?
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
Mn1 S1 2.793(4) . ?
Mn1 O1 2.155(6) 7_666 ?
Mn1 O1 2.223(6) . ?
Mn1 O4 2.115(7) . ?
Mn1 N1 2.260(7) . ?
Mn1 N2 2.251(6) . ?
S1 C14 1.837(10) . ?
S1 C15 1.777(12) . ?
O1 C13 1.276(11) . ?
O3 C16 1.248(13) . ?
O4 C16 1.292(14) . ?
N1 C1 1.353(10) . ?
N1 C12 1.359(9) . ?
N2 C10 1.341(10) . ?
N2 C11 1.369(9) . ?
C1 C2 1.384(12) . ?
C3 C2 1.376(13) . ?
C4 C3 1.411(13) . ?
C4 C5 1.440(11) . ?
C6 C5 1.336(13) . ?
C7 C6 1.445(12) . ?
C7 C8 1.411(13) . ?
C8 C9 1.366(14) . ?
C10 C9 1.391(13) . ?
C11 C7 1.429(10) . ?
C11 C12 1.443(10) . ?
C12 C4 1.419(10) . ?
C13 O2 1.223(10) . ?
C13 C14 1.515(14) . ?
C16 C15 1.516(18) . ?
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 -0.390 357.4 73.5 ?
2 0.500 0.500 -0.037 357.4 73.5 ?
