#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:17:29 +0300 (Wed, 05 Apr 2017) $
#$Revision: 194974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/97/7119770.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_7119770
loop_
_publ_author_name
'Zhang, Fan'
'Adolf, Cyril R. R.'
'Zigon, Nicolas'
'Ferlay, Sylvie'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: hierarchical organization of heterobimetallic
 coordination networks into heterotrimetallic core-shell crystals.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3587
_journal_page_last               3590
_journal_paper_doi               10.1039/c7cc01455d
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C50 H38 N2 P2 Pt'
_chemical_formula_sum            'C50 H38 N2 P2 Pt'
_chemical_formula_weight         923.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-02-22 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2714(4)
_cell_length_b                   9.6175(2)
_cell_length_c                   22.3182(5)
_cell_measurement_reflns_used    42000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     3921.87(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42714
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.083
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    3.698
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3664
_reflns_number_total             5576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc01455d2.cif
_cod_data_source_block           e3140n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7119770--7119773.cif.
;
_cod_database_code               7119770
_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_min   0.809
_shelx_estimated_absorpt_t_max   0.837
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Pt1 Pt 1.0000 0.0000 0.0000 0.01490(6) Uani 1 2 d S . P
C2 C 1.05670(14) 0.3179(2) 0.06608(11) 0.0265(5) Uani 1 1 d . . .
H2 H 1.0848 0.2395 0.0543 0.032 Uiso 1 1 calc R U .
C1 C 0.98284(13) 0.3023(2) 0.07830(10) 0.0181(5) Uani 1 1 d . . .
C3 C 1.09007(15) 0.4475(3) 0.07082(12) 0.0351(6) Uani 1 1 d . . .
H3 H 1.1406 0.4577 0.0618 0.042 Uiso 1 1 calc R U .
C5 C 0.97580(17) 0.5463(3) 0.10162(12) 0.0312(6) Uani 1 1 d . . .
H5 H 0.9479 0.6248 0.1137 0.037 Uiso 1 1 calc R U .
C4 C 1.04928(16) 0.5617(3) 0.08883(11) 0.0295(6) Uani 1 1 d . . .
H4 H 1.0719 0.6503 0.0924 0.035 Uiso 1 1 calc R U .
C7 C 0.94264(15) 0.4183(3) 0.09700(11) 0.0264(6) Uani 1 1 d . . .
H7 H 0.8922 0.4086 0.1066 0.032 Uiso 1 1 calc R U .
C10 C 0.79044(13) 0.1234(3) 0.10152(10) 0.0250(5) Uani 1 1 d . . .
H10 H 0.8044 0.0638 0.1335 0.030 Uiso 1 1 calc R U .
C8 C 0.84348(12) 0.1714(2) 0.06164(9) 0.0183(5) Uani 1 1 d . . .
C12 C 0.69719(14) 0.2474(3) 0.04918(11) 0.0330(6) Uani 1 1 d . . .
H12 H 0.6473 0.2735 0.0449 0.040 Uiso 1 1 calc R U .
C13 C 0.74861(15) 0.2966(4) 0.00890(11) 0.0335(6) Uani 1 1 d . . .
H13 H 0.7342 0.3568 -0.0227 0.040 Uiso 1 1 calc R U .
C11 C 0.71743(14) 0.1615(3) 0.09519(11) 0.0347(7) Uani 1 1 d . . .
H11 H 0.6818 0.1281 0.1226 0.042 Uiso 1 1 calc R U .
C9 C 0.82111(14) 0.2576(3) 0.01485(10) 0.0275(6) Uani 1 1 d . . .
H9 H 0.8561 0.2899 -0.0133 0.033 Uiso 1 1 calc R U .
C14 C 1.07663(13) -0.0365(2) 0.06259(10) 0.0199(5) Uani 1 1 d . . .
C16 C 1.15607(13) -0.0787(3) 0.15924(10) 0.0251(5) Uani 1 1 d . . .
N1 N 1.16391(16) -0.0299(3) 0.26526(11) 0.0466(7) Uani 1 1 d . . .
C20 C 1.13317(17) -0.0139(3) 0.21183(12) 0.0340(7) Uani 1 1 d . . .
H20 H 1.0922 0.0467 0.2092 0.041 Uiso 1 1 calc R U .
C15 C 1.11634(14) -0.0551(3) 0.10432(10) 0.0246(5) Uani 1 1 d . . .
C18 C 1.24716(19) -0.1883(4) 0.21970(17) 0.0589(10) Uani 1 1 d . . .
H18 H 1.2873 -0.2501 0.2244 0.071 Uiso 1 1 calc R U .
C19 C 1.21951(19) -0.1169(3) 0.26789(14) 0.0524(9) Uani 1 1 d . . .
H19 H 1.2420 -0.1313 0.3058 0.063 Uiso 1 1 calc R U .
C17 C 1.21530(16) -0.1683(3) 0.16378(13) 0.0429(7) Uani 1 1 d . . .
H17 H 1.2337 -0.2150 0.1294 0.051 Uiso 1 1 calc R U .
C27 C 0.93537(14) 0.1422(3) 0.19712(9) 0.0238(5) Uani 1 1 d . . .
H27 H 0.9348 0.2405 0.1930 0.029 Uiso 1 1 calc R U .
C22 C 0.94187(12) 0.0584(2) 0.14656(9) 0.0178(5) Uani 1 1 d . . .
C26 C 0.92971(15) 0.0820(3) 0.25373(10) 0.0282(6) Uani 1 1 d . . .
H26 H 0.9254 0.1395 0.2882 0.034 Uiso 1 1 calc R U .
C24 C 0.93697(15) -0.1455(3) 0.20981(11) 0.0300(6) Uani 1 1 d . . .
H24 H 0.9374 -0.2438 0.2140 0.036 Uiso 1 1 calc R U .
C23 C 0.94294(13) -0.0856(2) 0.15341(10) 0.0226(5) Uani 1 1 d . . .
H23 H 0.9478 -0.1434 0.1191 0.027 Uiso 1 1 calc R U .
C25 C 0.93041(15) -0.0617(3) 0.26000(10) 0.0310(6) Uani 1 1 d . . .
H25 H 0.9264 -0.1024 0.2986 0.037 Uiso 1 1 calc R U .
P1 P 0.94028(3) 0.13158(6) 0.07160(2) 0.01610(12) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C14 Pt1 C14 180.0 . 5_755
C14 Pt1 P1 93.21(6) . 5_755
C14 Pt1 P1 86.79(6) 5_755 5_755
C14 Pt1 P1 86.79(6) . .
C14 Pt1 P1 93.21(6) 5_755 .
P1 Pt1 P1 180.0 5_755 .
C1 C2 C3 120.6(2) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C2 C1 C7 118.9(2) . .
C2 C1 P1 119.84(18) . .
C7 C1 P1 121.24(19) . .
C4 C3 C2 119.7(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C7 C5 C4 120.5(3) . .
C7 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C5 C7 C1 120.3(3) . .
C5 C7 H7 119.8 . .
C1 C7 H7 119.8 . .
C11 C10 C8 121.0(2) . .
C11 C10 H10 119.5 . .
C8 C10 H10 119.5 . .
C9 C8 C10 118.1(2) . .
C9 C8 P1 120.04(18) . .
C10 C8 P1 121.79(17) . .
C11 C12 C13 120.7(2) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C9 C13 C12 119.7(3) . .
C9 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C12 C11 C10 119.6(2) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C13 C9 C8 120.9(2) . .
C13 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C15 C14 Pt1 172.8(2) . .
C17 C16 C20 116.8(2) . .
C17 C16 C15 123.5(2) . .
C20 C16 C15 119.6(2) . .
C19 N1 C20 116.1(3) . .
N1 C20 C16 125.3(3) . .
N1 C20 H20 117.4 . .
C16 C20 H20 117.4 . .
C14 C15 C16 172.8(3) . .
C19 C18 C17 118.7(3) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
N1 C19 C18 124.5(3) . .
N1 C19 H19 117.7 . .
C18 C19 H19 117.7 . .
C16 C17 C18 118.6(3) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
C22 C27 C26 120.1(2) . .
C22 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C22 C23 119.20(19) . .
C27 C22 P1 121.43(18) . .
C23 C22 P1 119.11(16) . .
C25 C26 C27 120.3(2) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C25 C24 C23 119.9(2) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C23 C22 120.7(2) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C24 C25 C26 119.9(2) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C22 P1 C1 105.46(10) . .
C22 P1 C8 102.08(10) . .
C1 P1 C8 103.58(10) . .
C22 P1 Pt1 114.66(8) . .
C1 P1 Pt1 110.38(7) . .
C8 P1 Pt1 119.24(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C14 2.009(2) .
Pt1 C14 2.009(2) 5_755
Pt1 P1 2.3120(5) 5_755
Pt1 P1 2.3121(5) .
C2 C1 1.385(3) .
C2 C3 1.391(3) .
C2 H2 0.9500 .
C1 C7 1.400(3) .
C1 P1 1.823(2) .
C3 C4 1.387(4) .
C3 H3 0.9500 .
C5 C7 1.376(4) .
C5 C4 1.381(4) .
C5 H5 0.9500 .
C4 H4 0.9500 .
C7 H7 0.9500 .
C10 C11 1.391(3) .
C10 C8 1.394(3) .
C10 H10 0.9500 .
C8 C9 1.394(3) .
C8 P1 1.823(2) .
C12 C11 1.369(3) .
C12 C13 1.384(4) .
C12 H12 0.9500 .
C13 C9 1.383(3) .
C13 H13 0.9500 .
C11 H11 0.9500 .
C9 H9 0.9500 .
C14 C15 1.194(3) .
C16 C17 1.387(4) .
C16 C20 1.393(3) .
C16 C15 1.443(3) .
N1 C19 1.317(4) .
N1 C20 1.327(3) .
C20 H20 0.9500 .
C18 C19 1.372(5) .
C18 C17 1.390(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C17 H17 0.9500 .
C27 C22 1.392(3) .
C27 C26 1.394(3) .
C27 H27 0.9500 .
C22 C23 1.394(4) .
C22 P1 1.815(2) .
C26 C25 1.389(4) .
C26 H26 0.9500 .
C24 C25 1.386(3) .
C24 C23 1.389(3) .
C24 H24 0.9500 .
C23 H23 0.9500 .
C25 H25 0.9500 .
