Poly[[μ-2-amino-4-(2-pyridyl)-6-(4-pyridyl)pyrimidine-κ^3^<i>N</i>,<i>N</i>':<i>N</i>'']di-μ-bromido-dicopper(I)]
Chi, Ying-Nan; Cui, Feng-Yun; Hu, Chang-Wen; Acta Crystallographica Section E 63 (2007) m1830–m1831; doi:10.1107/S1600536807015127

data_2214439
_publ_section_title
Poly[[\m-2-amino-4-(2-pyridyl)-6-(4-pyridyl)pyrimidine-\k^3^<i>N</i>,<i>N</i>':<i>N</i>'']di-\m-bromido-dicopper(I)]
_journal_coeditor_code           XU2223
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1830
_journal_page_last               m1831
_journal_paper_doi               10.1107/S1600536807015127
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 Br2 (C14 H11 N5)]'
_chemical_formula_moiety         'C14 H11 Br2 Cu2 N5'
_chemical_formula_sum            'C14 H11 Br2 Cu2 N5'
_chemical_formula_weight         536.18
_chemical_name_systematic
;
Poly[[\m-2-amino-4-(2-pyridyl)-6-(4-pyridyl)pyrimidine-\k^3^N,N':N'']di-\m-
bromido-dicopper(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                71.699(4)
_cell_angle_beta                 84.631(5)
_cell_angle_gamma                71.660(4)
_cell_formula_units_Z            2
_cell_length_a                   7.495(2)
_cell_length_b                   9.998(3)
_cell_length_c                   11.384(4)
_cell_measurement_reflns_used    2035
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.2
_cell_volume                     768.8(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4013
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.968
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.97
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0813P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.126
_refine_ls_wR_factor_ref         0.139
_reflns_number_gt                2126
_reflns_number_total             2660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2223.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        768.7(4)
_cod_database_code               2214439
_cod_database_fobs_code          2214439