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_4504212
_publ_section_title
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 One-Dimensional Coordination Polymers with Phenyl-carbaborane
 Anions:&#x00A0; Ag(I)/4,4&#x2018;-Bipyridine and
 2,3-Bis-(2-pyridyl)pyrazine Complexes
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_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            'C19 H20 Ag B9 I5 N3'
_chemical_formula_weight         1130.04
_chemical_name_systematic
; 
 [(4,4'-bipyridine)(1-phenyl-6,7,8,9,10-pentaiodo-closo-1-monocarbadecaborane)silver(I)] acetonitrile clathrate

;
_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                 112.174(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1354(9)
_cell_length_b                   20.8408(15)
_cell_length_c                   14.1118(11)
_cell_measurement_temperature    150(2)
_cell_volume                     3305.1(4)
_computing_data_reduction        'SCALEPACK (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            105872
_diffrn_reflns_theta_full        36.86
_diffrn_reflns_theta_max         36.86
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    5.296
_exptl_absorpt_correction_T_max  0.6195
_exptl_absorpt_correction_T_min  0.2995
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            prismatic
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.346
_refine_diff_density_min         -2.393
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         14569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0263P)^2^+11.2752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                11779
_reflns_number_total             14569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070048psi20070116_115359.cif
_cod_data_source_block           c:_complex_2
_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.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' 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 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4504212