Synthetic, Cyclic Voltammetric, Structural, EPR, and UV-Vis Spectroscopic Studies of Thienyl-Containing meso-A2B-cor(CrV=O) Systems: Consideration of Three Interrelated Molecular Detection Modalities
Olga A. Egorova; Olga G. Tsay; Snehadrinarayan Khatua; Bhupal Meka; Nilkamal Maiti; Min-Kyu Kim; Seong Jung Kwon; Jung Oh Huh; Daniela Bucella; Sa-Ouk Kang; Juhyoun Kwak; David G. Churchill; Inorganic Chemistry 49 (2010) 502–512; doi:10.1021/ic9021432

data_4314613
_publ_section_title
;
 Synthetic, Cyclic Voltammetric, Structural, EPR, and UV-Vis Spectroscopic
 Studies of Thienyl-Containing meso-A2B-cor(CrV=O) Systems: Consideration
 of Three Interrelated Molecular Detection Modalities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              502
_journal_page_last               512
_journal_paper_doi               10.1021/ic9021432
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C35 H11 Cu F10 N4 S'
_chemical_formula_weight         773.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.179(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9807(11)
_cell_length_b                   10.7772(7)
_cell_length_c                   18.7525(13)
_cell_measurement_reflns_used    2986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.49
_cell_measurement_theta_min      1.61
_cell_volume                     2979.9(4)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13394
_diffrn_reflns_theta_full        20.49
_diffrn_reflns_theta_max         20.49
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_correction_T_min  0.8403
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0907P)^2^+2.2373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                1980
_reflns_number_total             2986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9021432_si_003.cif
_cod_data_source_block           chu22-01
_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.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' 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               4314613