Redetermination of bis(2,2'-bipyridine)iodocopper(II) triiodide
Choi, Sung-Nak; Heo, Ji Youn; Ryu, Hae-Wook; Oh, Myung-Jin; Kang, Sung Kwon; Acta Crystallographica Section E 61 (2005) m2658–m2660; doi:10.1107/S1600536805037578

data_2207628
_publ_section_title
;
 Redetermination of bis(2,2'-bipyridine)iodocopper(II) triiodide
;
_journal_coeditor_code           RZ6134
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2658
_journal_page_last               m2660
_journal_paper_doi               10.1107/S1600536805037578
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu I (C20 H16 N4)] I3'
_chemical_formula_moiety         'C20 H16 Cu I N4 + , I3 -'
_chemical_formula_sum            'C20 H16 Cu I4 N4'
_chemical_formula_weight         883.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 120.057(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.353(3)
_cell_length_b                   7.3649(7)
_cell_length_c                   14.8434(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.25
_cell_measurement_theta_min      11.45
_cell_volume                     2493.5(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled \w/2\q'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2972
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.842
_exptl_absorpt_correction_T_max  0.305
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.198
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.802
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0346P)^2^+8.6223P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                1927
_reflns_number_total             2856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6134.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207628
_cod_database_fobs_code          2207628