Synthesis and Structure of [meso-Triarylcorrolato]silver(III)
Christian Brückner; Cheri A. Barta; Raymond P. Briñas; Jeanette A. Krause Bauer; Inorganic Chemistry 42 (2003) 1673–1680; doi:10.1021/ic0261171

data_4313309
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       jeanette.krause@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. Jeanette A. Krause Bauer'
_publ_contact_author_phone       '513 556 9226'
_publ_section_title
;
 Synthesis and Structure of [meso-Triarylcorrolato]silver(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1673
_journal_page_last               1680
_journal_paper_doi               10.1021/ic0261171
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C40 H29 Ag N4, C7 H8'
_chemical_formula_sum            'C47 H37 Ag N4'
_chemical_formula_weight         765.68
_chemical_name_systematic
; 
 ? 
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.700(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4679(19)
_cell_length_b                   20.7606(19)
_cell_length_c                   16.0122(11)
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      2.32
_cell_volume                     7121.5(10)
_computing_cell_refinement       'Bruker SMART v5.622'
_computing_data_collection       'Bruker SMART v5.622'
_computing_data_reduction        'Bruker SAINT v6.02A'
_computing_molecular_graphics    'Bruker SHELXTL v6.1'
_computing_publication_material  'Bruker SHELXTL v6.1'
_computing_structure_refinement  'Bruker SHELXTL v6.1'
_computing_structure_solution    'Bruker SHELXTL v6.1'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'kappa goniostat, SMART6000 CCD detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Diamond 111, double crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.55940
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40697
_diffrn_reflns_theta_full        22.02
_diffrn_reflns_theta_max         22.02
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_correction_T_min  0.9951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, SADABS v2.03'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+16.2391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                7528
_reflns_number_total             8422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261171si20021209_103602.cif
_cod_data_source_block           TTCAg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core 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 the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313309
_diffrn_radiation_source_type    'ChemMatCARS APS beamline sector 15'