One-Dimensional Anionic Metal-Organic Chain Generated from (Tetraphenylphosphonium)2benzoquinonediiminedisulfonate and CuI
AKUTSU, Hiroki; YAMADA, Jun-ichi; NAKATSUJI, Shin'ichi; TURNER, Scott S.; X-ray Structure Analysis Online 29 (2013) 41–; doi:10.2116/xraystruct.29.41

data_1551682
_publ_section_title
;
 One-Dimensional Anionic Metal-Organic Chain Generated from
 (Tetraphenylphosphonium)2benzoquinonediiminedisulfonate and CuI
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              41
_journal_paper_doi               10.2116/xraystruct.29.41
_journal_volume                  29
_journal_year                    2013
_chemical_formula_moiety
'(C24 H20 P)2, (Cu I), (C6 H4 N2 O6 S2), 0.34(H2 O)'
_chemical_formula_sum            'C54 H44.68 Cu I N2 O6.34 P2 S2'
_chemical_formula_weight         1139.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.146(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.7521(19)
_cell_length_b                   13.8506(16)
_cell_length_c                   22.607(3)
_cell_measurement_reflns_used    13230
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      1.73
_cell_volume                     5204.7(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.314
_diffrn_detector_type            'Rigaku Mercury 2'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku MicroMax -007HF'
_diffrn_measurement_method       \w
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43402
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2309.60
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.870
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     624
_refine_ls_number_reflns         11695
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0683P)^2^+1.5628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                8409
_reflns_number_total             11697
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            29_41_1.txt
_cod_data_source_block           V130116a
_cod_original_cell_volume        5204.8(11)
_cod_database_code               1551682