Construction of Copper(I) Coordination Polymers of 1,2,4,5-Tetracyanobenzene with Zigzag Sheet and Porous Frameworks
Megumu Munakata; Gui Ling Ning; Takayoshi Kuroda-Sowa; Masahiko Maekawa; Yusaku Suenaga; Takashi Horino; Inorganic Chemistry 37 (1998) 5651–5656; doi:10.1021/ic980427v

data_4323099
_publ_section_title
;
 Construction of Copper(I) Coordination Polymers of
 1,2,4,5-Tetracyanobenzene with Zigzag Sheet and Porous Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5651
_journal_page_last               5656
_journal_paper_doi               10.1021/ic980427v
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C7.5 H1.5 Cu0.5 F3 N3 P0.5'
_chemical_formula_weight         237.87
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_date             'Fri Aug  7 19:14:03 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.282(3)
_cell_length_b                   10.337(3)
_cell_length_c                   16.285(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      15.4
_cell_volume                     4760.9(19)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR88
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01738
_diffrn_orient_matrix_UB_12      -0.00085
_diffrn_orient_matrix_UB_13      0.05348
_diffrn_orient_matrix_UB_21      -0.03079
_diffrn_orient_matrix_UB_22      0.00115
_diffrn_orient_matrix_UB_23      0.03019
_diffrn_orient_matrix_UB_31      -0.00052
_diffrn_orient_matrix_UB_32      -0.09673
_diffrn_orient_matrix_UB_33      -0.00011
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3055
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        -2.05
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1864.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.051
_refine_ls_matrix_type           diagonal
_refine_ls_number_constraints    0
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.0030
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                1680
_reflns_number_total             3055
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic980427v_2.cif
_cod_data_source_block           '[Cu2(tcnb)3](PF6)2'
_cod_original_cell_volume        4760(3)
_cod_original_sg_symbol_H-M      'C m c m '
_cod_original_formula_sum        'C7.50 H1.50 Cu0.50 F3 N3 P0.50 '
_cod_database_code               4323099