Kinetic Study of the Effects of Inhibitors on the Catalyzed Dehydration of HCO3- by Copper(II) Complexes [TpPh]CuX (X-= OH-, N3-, NCS-)
Ying-Ji Sun; Lei Z. Zhang; Peng Cheng; Hua-Kuan Lin; Shi-Ping Yan; Wei Sun; Dai-Zheng Liao; Zong-Hui Jiang; Pan-Wen Shen; Inorganic Chemistry 42 (2003) 508–515; doi:10.1021/ic025926h

data_4312965
_publ_section_title
;
 Kinetic Study of the Effects of Inhibitors on the Catalyzed Dehydration
 of HCO3- by Copper(II) Complexes [TpPh]CuX (X-= OH-, N3-, NCS-)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              508
_journal_page_last               515
_journal_paper_doi               10.1021/ic025926h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C37 H30 B Cu N9 S'
_chemical_formula_weight         707.11
_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                81.088(5)
_cell_angle_beta                 79.289(6)
_cell_angle_gamma                68.668(5)
_cell_formula_units_Z            2
_cell_length_a                   11.997(3)
_cell_length_b                   12.116(3)
_cell_length_c                   13.384(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1772.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7465
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0975P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                4048
_reflns_number_total             6236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025926hsi20020803_015804.cif
_cod_data_source_block           xx
_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 
;
_cod_original_cell_volume        1772.4(8)
_cod_database_code               4312965