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_4323098
_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            'C21 H2 Cu F6 N6 O2 P'
_chemical_formula_weight         578.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Fri Aug  7 19:13:14 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 108.08(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.553(4)
_cell_length_b                   16.135(7)
_cell_length_c                   15.046(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      15.0
_cell_volume                     2666.2(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04930
_diffrn_orient_matrix_UB_12      0.03782
_diffrn_orient_matrix_UB_13      0.05019
_diffrn_orient_matrix_UB_21      0.03975
_diffrn_orient_matrix_UB_22      0.02379
_diffrn_orient_matrix_UB_23      -0.04461
_diffrn_orient_matrix_UB_31      -0.06543
_diffrn_orient_matrix_UB_32      0.04295
_diffrn_orient_matrix_UB_33      -0.01949
_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  0.022
_diffrn_reflns_av_sigmaI/netI    0.122
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6423
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        -0.44
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1136.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.325
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                2776
_reflns_number_total             6122
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic980427v_1.cif
_cod_data_source_block           '[Cu(tcb)]PF6-ace'
_cod_original_cell_volume        2666(1)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C21 H2 Cu F6 N6 O2 P '
_cod_database_code               4323098