A cobalt complex with a bioinspired molybdopterin-like ligand: a catalyst for hydrogen evolution.
Fogeron, Thibault; Porcher, Jean-Philippe; Gomez-Mingot, Maria; Todorova, Tanya K.; Chamoreau, Lise-Marie; Mellot-Draznieks, Caroline; Li, Yun; Fontecave, Marc; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14754–14763; doi:10.1039/c6dt01824f

data_7039769
_publ_section_title
;
 A cobalt complex with a bioinspired molybdopterin-like ligand: a catalyst
 for hydrogen evolution.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14754
_journal_page_last               14763
_journal_paper_doi               10.1039/c6dt01824f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C52 H40 Co2 N8 O4 S8, 2(C8 H20 N), 2(C H2 Cl2)'
_chemical_formula_sum            'C70 H84 Cl4 Co2 N10 O4 S8'
_chemical_formula_weight         1645.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-19 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.140(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2139(5)
_cell_length_b                   17.4564(6)
_cell_length_c                   23.2027(6)
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      62.5
_cell_measurement_theta_min      4.11
_cell_volume                     7583.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layer miror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1420
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11750
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        62.497
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         3.669
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    7.216
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS Version 2012/1: Bruker AXS Inc., Madison, 
Wisconsin, USA 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3424
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         11750
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6870
_reflns_number_total             11750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01824f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7039769.cif.'
_cod_original_cell_volume        7583.6(4)
_cod_database_code               7039769
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              8840
_solvent_exptl_crystal_recrystallization_method dichlrormethane