Redetermination of <i>catena</i>-Poly[[(4-methylpyridine-κ<i>N</i>)silver(I)]-μ~3~-bromo]
Näther, Christian; Beck, Andreas; Acta Crystallographica Section E 60 (2004) m1608–m1610; doi:10.1107/S1600536804025139

data_2204441
_publ_section_title
;
 Redetermination of
 <i>catena</i>-Poly[[(4-methylpyridine-\k<i>N</i>)silver(I)]-\m~3~-bromo]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1608
_journal_page_last               m1610
_journal_paper_doi               10.1107/S1600536804025139
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ag Br (C6 H7 N1)]'
_chemical_formula_moiety         'C6 H7 Ag Br N'
_chemical_formula_sum            'C6 H7 Ag Br N'
_chemical_formula_weight         280.91
_chemical_name_common            Silver(I)bromide-4-methylpyridine
_chemical_name_systematic
;
catena-Poly[[(4-methylpyridine-\kN)silver(I)]-\m~3~bromo]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.550(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8523(6)
_cell_length_b                   17.8849(10)
_cell_length_c                   9.9601(7)
_cell_measurement_reflns_used    7718
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.5
_cell_volume                     1555.05(18)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13360
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.641
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.689
_refine_ls_extinction_coef       0.00093(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0395P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                2208
_reflns_number_total             3523
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6539.cif
_cod_data_source_block           I
_cod_original_cell_volume        1555.05(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204441
_cod_database_fobs_code          2204441