Synthesis and Characterization of a Chromium(V) cis-1,2-Cyclohexanediolato Complex: A Model of Reactive Intermediates in Chromium-Induced Cancers
Ruben Bartholomäus; Klaus Harms; Aviva Levina; Peter A. Lay; Inorganic Chemistry 51 (2012) 11238–11240; doi:10.1021/ic301900q

data_4330969
_publ_section_title
;
 Synthesis and Characterization of a Chromium(V)
 cis-1,2-Cyclohexanediolato Complex: A Model of Reactive Intermediates in
 Chromium-Induced Cancers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11238
_journal_page_last               11240
_journal_paper_doi               10.1021/ic301900q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C15 H27 Cr N Na O6'
_chemical_formula_weight         392.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.370(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1363(13)
_cell_length_b                   15.109(4)
_cell_length_c                   9.7475(17)
_cell_measurement_reflns_used    1042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      2.1
_cell_volume                     901.1(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'DUAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 208)'
_computing_structure_solution    'SIR 2008'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2T'
_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  0.1455
_diffrn_reflns_av_sigmaI/netI    0.2583
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3904
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       needle
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2707
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                1074
_reflns_number_total             2707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301900q_si_002.cif
_cod_data_source_block           rb3-533-a1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4330969