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_7705811
_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         'Br4 Pt, 2(C24 H20 P), C18 N12, 3(C2 H3 N)'
_chemical_formula_sum            'C72 H49 Br4 N15 P2 Pt'
_chemical_formula_weight         1700.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8291(6)
_cell_length_b                   30.0209(15)
_cell_length_c                   17.6145(9)
_cell_measurement_reflns_used    9349
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.39
_cell_volume                     6784.1(6)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0521
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.312
_exptl_absorpt_coefficient_mu    4.527
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.6822.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       needle
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.792
_refine_diff_density_min         -2.702
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.00021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0397P)^2^+93.9860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4421
_reflns_number_total             6098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03535a2.cif
_cod_data_source_block           1-Br
_cod_depositor_comments
'Adding full bibliography for 7705810--7705812.cif.'
_cod_database_code               7705811
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.840
_shelx_estimated_absorpt_t_min   0.278
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: H39A(0.5) H39B(0.5) H39C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C20(H20), C30(H30), C35(H35), C23(H23), C26(H26), C32(H32),
 C28(H28), C34(H34), C14(H14), C29(H29), C18(H18), C27(H27), C24(H24), C33(H33),
  C21(H21), C22(H22), C17(H17), C15(H15), C16(H16)
4.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
;
_shelx_res_checksum              35066
_olex2_submission_special_instructions 'No special instructions were received'