Synthesis, characterization and computational study of heterobimetallic CoFe complexes for mimicking hydrogenase
Gao, Hui; Huang, Jing; Chen, Limin; Liu, Ruliang; Chen, Jinzhu; RSC Advances 3 (2013) 3557–; doi:10.1039/c2ra22388k

data_7238772
_publ_section_title
;
 Synthesis, characterization and computational study of heterobimetallic
 CoFe complexes for mimicking hydrogenase
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              3557
_journal_paper_doi               10.1039/c2ra22388k
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C34 H31 Co Fe O P2 S2'
_chemical_formula_weight         696.43
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0226(10)
_cell_length_b                   21.7926(11)
_cell_length_c                   8.8475(6)
_cell_measurement_temperature    393(2)
_cell_volume                     3089.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      393(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19007
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.8420
_exptl_absorpt_correction_T_min  0.6301
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                3110
_reflns_number_total             3903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra22388k.txt
_cod_data_source_block           1
_cod_database_code               7238772