One-Dimensional Coordination Polymers with Phenyl-carbaborane Anions: Ag(I)/4,4‘-Bipyridine and 2,3-Bis-(2-pyridyl)pyrazine Complexes
Cunha-Silva, Luís; Ahmad, Ruksanna; Carr, Michael J.; Franken, Andreas; Kennedy, John D.; Hardie, Michaele J.; Crystal Growth & Design 7 (2007) 658–; doi:10.1021/cg070048p

data_4504216
_publ_section_title
;
 One-Dimensional Coordination Polymers with Phenyl-carbaborane
 Anions:&#x00A0; Ag(I)/4,4&#x2018;-Bipyridine and
 2,3-Bis-(2-pyridyl)pyrazine Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              658
_journal_paper_doi               10.1021/cg070048p
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C21 H23 Ag B9 Br N4'
_chemical_formula_weight         616.50
_chemical_name_systematic
; 
 [(2,3-bis(2-pyridyl)pyrazine)(1-phenyl-6-bromo-closo-1-monocarbadodecaborane)silver(I)] 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 124.454(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.6696(6)
_cell_length_b                   12.1740(4)
_cell_length_c                   21.0898(5)
_cell_measurement_temperature    150(2)
_cell_volume                     5222.8(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
 XSeed (Barbour, 2001)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type
'&#x0091;Nonius KappaCCD area detector diffractometer''
_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  0.1190
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23246
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.502
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.667
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.667
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.1254
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3882
_refine_ls_wR_factor_ref         0.4117
_reflns_number_gt                4629
_reflns_number_total             6156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070048psi20070116_115359.cif
_cod_data_source_block           c:_complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5222.9(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504216