Coordination Polymers with Carborane Anions: Silver Dinitrile Complexes
Aleema Westcott; Nina Whitford; Michaele J. Hardie; Inorganic Chemistry 43 (2004) 3663–3672; doi:10.1021/ic049849x

data_4311118
_publ_section_title
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 Coordination Polymers with Carborane Anions: Silver Dinitrile Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3663
_journal_page_last               3672
_journal_paper_doi               10.1021/ic049849x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H102 Ag6 B66 N15'
_chemical_formula_weight         2106.01
_chemical_name_common            'silver succinonitrile monocarbaborane'
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                68.002(1)
_cell_angle_beta                 78.813(1)
_cell_angle_gamma                88.766(1)
_cell_formula_units_Z            2
_cell_length_a                   15.8940(2)
_cell_length_b                   16.0933(2)
_cell_length_c                   19.5732(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4546.67(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.145
_diffrn_reflns_av_sigmaI/netI    0.1737
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27553
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.8694
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2070
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.044
_refine_diff_density_min         -7.215
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.0311(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         11856
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.1495
_refine_ls_shift/su_max          1.038
_refine_ls_shift/su_mean         0.090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1374P)^2^+143.0068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3613
_refine_ls_wR_factor_ref         0.3767
_reflns_number_gt                9542
_reflns_number_total             11856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049849xsi20040205_104059_3.cif
_cod_data_source_block           c:complex3
_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 
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_cod_original_cell_volume        4546.6(1)
_cod_database_code               4311118