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_4321511
_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         'C4 H4 Br Cu N2 '
_chemical_formula_sum            'C4 H4 Br Cu N2'
_chemical_formula_weight         223.54
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.621(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.986(3)
_cell_length_b                   6.579(5)
_cell_length_c                   11.3990(10)
_cell_measurement_reflns_used    1835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      3.1
_cell_volume                     296.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku Corporation, 1999)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.2
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'Mercury AFC8S'
_diffrn_measurement_method       \w
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2748
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.284
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
REQABA empirical Absorption Correction, Version 1.1-03101998, Robert A. 
Jacobson, Molecular Structure Corp. 1996-1998'
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.500
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     46
_refine_ls_number_reflns         588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.1223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1226
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                532
_reflns_number_total             588
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic0005341_1.cif
_cod_data_source_block           '_Template_texray.inf'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C4 H4 Br Cu N2 '
_cod_database_code               4321511