Continuous control of optical gaps in quasi-one-dimensional bromide-bridged platinum complexes by utilizing chemical pressure.
Kumagai, Shohei; Iguchi, Hiroaki; Takaishi, Shinya; Breedlove, Brian K.; Yamashita, Masahiro; Matsuzaki, Hiroyuki; Okamoto, Hiroshi; Kato, Kenichi; Takata, Masaki; Inorganic chemistry 53 (2014) 11764–11769; doi:10.1021/ic502071u

data_4341389
_publ_section_title
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 Continuous control of optical gaps in quasi-one-dimensional
 bromide-bridged platinum complexes by utilizing chemical pressure.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11764
_journal_page_last               11769
_journal_paper_doi               10.1021/ic502071u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C4 H16 Br N4 Pt, 2(C16 H29 O7 S), H2 O'
_chemical_formula_sum            'C36 H76 Br N4 O15 Pt S2'
_chemical_formula_weight         1144.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2y'
_symmetry_space_group_name_H-M   'P 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.680(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.793(4)
_cell_length_b                   5.379(3)
_cell_length_c                   29.962(15)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0.980
_cell_measurement_theta_min      0.794
_cell_volume                     1253.4(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        'APEX-II (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            7184
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    3.741
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_correction_T_min  0.4122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             585
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.718
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.211(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          3.236
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                4215
_reflns_number_total             4275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502071u_si_002.cif
_cod_data_source_block           ptbrc6c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4341389.cif.
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_cod_original_sg_symbol_H-M      P2
_cod_database_code               4341389