Binding of anionic Pt(ii) complexes in a dedicated organic matrix: towards new binary crystalline composites.
Kuzniak-Glanowska, Emilia; Glosz, Dorota; Niedzielski, Grzegorz; Kobylarczyk, Jedrzej; Srebro-Hooper, Monika; Hooper, James G. M.; Podgajny, Robert; Dalton transactions (Cambridge, England : 2003) 50 (2021) 170–185; doi:10.1039/d0dt03535a

data_7705812
_publ_section_title
;
 Binding of anionic Pt(ii) complexes in a dedicated organic matrix:
 towards new binary crystalline composites.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              170
_journal_page_last               185
_journal_paper_doi               10.1039/d0dt03535a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C24 H20 P), Br4 Pt'
_chemical_formula_sum            'C48 H40 Br4 P2 Pt'
_chemical_formula_weight         1193.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                91.767(18)
_cell_angle_beta                 92.28(2)
_cell_angle_gamma                101.670(14)
_cell_formula_units_Z            2
_cell_length_a                   10.165(6)
_cell_length_b                   14.041(9)
_cell_length_c                   14.832(8)
_cell_measurement_reflns_used    7393
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.40
_cell_volume                     2070(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16523
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.182
_diffrn_reflns_theta_max         25.182
_diffrn_reflns_theta_min         2.413
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.362
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1070 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.6138.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.38
_refine_diff_density_max         3.355
_refine_diff_density_min         -2.534
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7254
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0595P)^2^+25.4116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5792
_reflns_number_total             7254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03535a2.cif
_cod_data_source_block           Br_salt
_cod_depositor_comments
'Adding full bibliography for 7705810--7705812.cif.'
_cod_database_code               7705812
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.166
_shelx_estimated_absorpt_t_min   0.136
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C210 \\sim C211: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(C206) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C118) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C201(H201), C221(H221), C115(H115), C109(H109), C108(H108), C110(H110),
 C222(H222), C116(H116), C204(H204), C203(H203), C113(H113), C219(H219),
 C111(H111), C220(H220), C209(H209), C107(H107), C223(H223), C114(H114),
 C207(H207), C202(H202), C217(H217), C121(H121), C210(H210), C123(H123),
 C205(H205), C216(H216), C214(H214), C208(H208), C215(H215), C122(H122),
 C213(H213), C101(H101), C120(H120), C117(H117), C104(H104), C105(H105),
 C211(H211), C103(H103), C119(H119), C102(H102)
;
_shelx_res_checksum              82336
_olex2_submission_special_instructions 'No special instructions were received'