X-ray Structure and Variable Temperature NMR Spectra of [meso-Triarylcorrolato]copper(III)
Christian Brückner; Raymond P. Briñas; Jeanette A. Krause Bauer; Inorganic Chemistry 42 (2003) 4495–4497; doi:10.1021/ic034080u

data_4313908
_publ_contact_author_address
;   Department of Chemistry
    University of Connecticut
    Storrs, CT 06269-3060
;
_publ_contact_author_email       c.bruckner@uconn.edu
_publ_contact_author_fax         '860 486 2981'
_publ_contact_author_name        'Dr. Christian Bruckner'
_publ_contact_author_phone       '860 486 2743'
_publ_section_title
;
 X-ray Structure and Variable Temperature NMR Spectra of
 [meso-Triarylcorrolato]copper(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4495
_journal_page_last               4497
_journal_paper_doi               10.1021/ic034080u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C37 H23 Cu N4'
_chemical_formula_weight         587.13
_chemical_name_systematic
; 
 [5,10,15-triphenylcorrolato]Cu(III) 
;
_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                111.9860(10)
_cell_angle_beta                 93.5650(10)
_cell_angle_gamma                98.9820(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7915(7)
_cell_length_b                   11.7732(8)
_cell_length_c                   12.4638(9)
_cell_measurement_reflns_used    1860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.71
_cell_measurement_theta_min      2.84
_cell_volume                     1304.50(16)
_computing_cell_refinement       'Bruker SAINT v6.02A'
_computing_data_collection       'Bruker SMART v5.054'
_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      150(2)
_diffrn_detector_area_resol_mean 0.85
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART 1K Platform CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10982
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.9659
_exptl_absorpt_correction_T_min  0.8801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0349P)^2^+2.6145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                2925
_reflns_number_total             4428
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic034080usi20030501_093104.cif
_cod_data_source_block           TPPCu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:
data name '_publ_contact_author_addres' replaced with
'_publ_contact_author_address' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_database_code               4313908