Poly[[(2-amino-5-bromopyridine-κ<i>N</i>)copper(I)]-μ~3~-iodo]
Aliakbar Dehno Khalaji; Mehdi Amirnasr; Jean-Claude Daran; Acta Crystallographica Section E 62 (2006) m3222–m3224; doi:10.1107/S1600536806045740

data_2211585
_publ_section_title
;
 Poly[[(2-amino-5-bromopyridine-\k<i>N</i>)copper(I)]-\m~3~-iodo]
;
_journal_coeditor_code           RZ2091
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3222
_journal_page_last               m3224
_journal_paper_doi               10.1107/S1600536806045740
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu I (C5 H5 Br N2)]'
_chemical_formula_moiety         'C5 H5 Br Cu I N2'
_chemical_formula_sum            'C5 H5 Br Cu I N2'
_chemical_formula_weight         363.46
_chemical_name_systematic
;
Poly[[(2-amino-5-bromopyridine-\kN)copper(I)]-\m~3~-iodo]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.135(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7391(5)
_cell_length_b                   4.2118(3)
_cell_length_c                   21.8958(13)
_cell_measurement_reflns_used    4518
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.8
_cell_volume                     795.70(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\w and \f'
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6460
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.567
_exptl_absorpt_correction_T_max  0.154
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Katayama, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.999
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1979
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+1.2505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                1819
_reflns_number_total             1979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2091.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211585
_cod_database_fobs_code          2211585