Molecular tectonics: hierarchical organization of heterobimetallic coordination networks into heterotrimetallic core-shell crystals.
Zhang, Fan; Adolf, Cyril R. R.; Zigon, Nicolas; Ferlay, Sylvie; Kyritsakas, Nathalie; Hosseini, Mir Wais; Chemical communications (Cambridge, England) 53 (2017) 3587–3590; doi:10.1039/c7cc01455d

data_7119772
_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 Br2 Co N2 P2 Pt'
_chemical_formula_sum            'C50 H38 Br2 Co N2 P2 Pt'
_chemical_formula_weight         1142.60
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-02-22 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.1270(10)
_cell_angle_beta                 91.4850(10)
_cell_angle_gamma                98.3100(11)
_cell_formula_units_Z            2
_cell_length_a                   9.5894(3)
_cell_length_b                   9.6957(4)
_cell_length_c                   24.1720(9)
_cell_measurement_reflns_used    33900
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.57
_cell_volume                     2213.20(14)
_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 0.958
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0373
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33971
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.143
_diffrn_reflns_theta_min         2.132
_exptl_absorpt_coefficient_mu    5.446
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.188
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         11919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0326
_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/[\s^2^(Fo^2^)+(0.0351P)^2^+3.6329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10078
_reflns_number_total             11919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01455d2.cif
_cod_data_source_block           e3195a_a
_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               7119772
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.772
_shelxl_version_number           2014-3
_shelx_res_checksum              47154
_shelx_hkl_checksum              48232