Neutral-Type One-Dimensional Mixed-Valence Halogen-Bridged Platinum Chain Complexes with Large Charge-Transfer Band Gaps.
Otake, Ken-ichi; Otsubo, Kazuya; Sugimoto, Kunihisa; Fujiwara, Akihiko; Kitagawa, Hiroshi; Inorganic chemistry 55 (2016) 2620–2626; doi:10.1021/acs.inorgchem.5b02980

data_4347299
_publ_section_title
;
 Neutral-Type One-Dimensional Mixed-Valence Halogen-Bridged Platinum Chain
 Complexes with Large Charge-Transfer Band Gaps.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2620
_journal_page_last               2626
_journal_paper_doi               10.1021/acs.inorgchem.5b02980
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H14 Br N4 Pt'
_chemical_formula_sum            'C8 H14 Br N4 Pt'
_chemical_formula_weight         441.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   5.5648(11)
_cell_length_b                   9.958(2)
_cell_length_c                   10.755(2)
_cell_measurement_reflns_used    4393
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.79
_cell_volume                     596.0(2)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6786
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.405
_diffrn_reflns_theta_min         1.893
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.058
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             406.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.86
_refine_ls_abs_structure_details
;
 Flack x determined using 474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1417
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0118
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0109P)^2^+0.3415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0295
_refine_ls_wR_factor_ref         0.0301
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.908
_reflns_number_gt                1302
_reflns_number_total             1417
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5b02980_si_007.cif
_cod_data_source_block           complex6
_cod_database_code               4347299
_shelxl_version_number           2014-3
_shelx_res_checksum              9931
_shelx_hkl_checksum              21416