Variable Ag(I) Coordination Modes in Silver Cobalt(III) Bis(dicarbollide) Supramolecular Assemblies with Cyclotriveratrylene Host Molecules
Ahmad, Ruksanna; Hardie, Michaele J.; Crystal Growth & Design 3 (2003) 493–; doi:10.1021/cg025613x

data_4505668
_publ_section_title
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 Variable Ag(I) Coordination Modes in Silver Cobalt(III) Bis(dicarbollide)
 Supramolecular Assemblies with Cyclotriveratrylene Host Molecules
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              493
_journal_paper_doi               10.1021/cg025613x
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C60 H87 Ag B18 Co N O13'
_chemical_formula_weight         1391.69
_chemical_name_systematic
; 
 acetonitrile-aquo-cyclotriveratrylene-silver(I) cobalt(III) bis(dicarbollide) cyclotriveratrylene 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 99.651(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.8368(2)
_cell_length_b                   14.8687(2)
_cell_length_c                   10.8352(1)
_cell_measurement_temperature    150(1)
_cell_volume                     3309.41(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Enraf-Nonius)'
_computing_data_reduction        'DENZO (Otwinowski & Minor)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18897
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.61
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.689
_refine_diff_density_min         -3.062
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+88.4696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.2763
_reflns_number_gt                3728
_reflns_number_total             3913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025613xsi20021129_063450.cif
_cod_data_source_block           c:
_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        3309.41(6)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4505668