Coordination Polymers of Copper(I) Halides
Peter M. Graham; Robert D. Pike; Michal Sabat; Rosa D. Bailey; William T. Pennington; Inorganic Chemistry 39 (2000) 5121–5132; doi:10.1021/ic0005341

data_4321515
_publ_section_title
;
 Coordination Polymers of Copper(I) Halides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5121
_journal_page_last               5132
_journal_paper_doi               10.1021/ic0005341
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C46 H38 Br2 Cu2 N2 O6 P2 '
_chemical_formula_sum            'C46 H38 Br2 Cu2 N2 O6 P2'
_chemical_formula_weight         1063.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Jun 3 17:22:43 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                105.51(2)
_cell_angle_beta                 96.29(3)
_cell_angle_gamma                70.38(2)
_cell_formula_units_Z            1
_cell_length_a                   9.356(3)
_cell_length_b                   13.298(4)
_cell_length_c                   9.446(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      20.0
_cell_volume                     1066.4(6)
_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
_computing_structure_solution    'teXsan 1.7'
_diffrn_ambient_temperature      173.2
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.04311
_diffrn_orient_matrix_UB_12      0.03124
_diffrn_orient_matrix_UB_13      -0.06285
_diffrn_orient_matrix_UB_21      -0.06602
_diffrn_orient_matrix_UB_22      0.07551
_diffrn_orient_matrix_UB_23      0.04612
_diffrn_orient_matrix_UB_31      0.07840
_diffrn_orient_matrix_UB_32      0.00924
_diffrn_orient_matrix_UB_33      0.07694
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.57
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3268
_diffrn_reflns_theta_max         23.48
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       prism
_exptl_crystal_F_000             534.00
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details no
_refine_ls_abs_structure_Flack   no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.290
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2100
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0305
_refine_ls_shift/esd_max         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0359
_reflns_number_observed          2100
_reflns_number_total             3052
_reflns_observed_criterion       3.00
_cod_data_source_file            ic0005341_5.cif
_cod_data_source_block           wm2pike1_cubr_1-6-00
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C46 H38 Br2 Cu2 N2 O6 P2 '
_cod_database_code               4321515