Interdigitated Pt-Br chains with π-stacking: an approach toward Robin-Day class I mixed valency in MX-chain complexes
Afrin, Unjila; Fuku, Kentaro; Cui, Mengxing; Iguchi, Hiroaki; Mian, Mohammad Rasel; Nakanishi, Ryo; Takaishi, Shinya; Yamashita, Masahiro; Dalton Transactions  (2021) –; doi:10.1039/D1DT02996G

data_7708403
_publ_section_title
;
 Interdigitated Pt-Br chains with \p-stacking: an approach toward
 Robin-Day class I mixed valency in MX-chain complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02996G
_journal_year                    2021
_chemical_formula_sum            'C12 H20 Br N4 O8 P2 Pt'
_chemical_formula_weight         685.26
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-15 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      3.3
_cell_volume                     470.37(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_number            3655
_diffrn_reflns_point_group_measured_fraction_full 0.979
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.882
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.803
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.419
_exptl_crystal_description       Plate
_exptl_crystal_F_000             327
_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3616
_reflns_number_total             3655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02996g2.cif
_cod_data_source_block           shelx
_cod_database_code               7708403
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72120
_shelx_hkl_checksum              58778