Highly functionalizable penta-coordinate iron hydrogen production catalysts with low overpotentials.
Eady, Shawn C.; Breault, Tanya; Thompson, Levi; Lehnert, Nicolai; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1138–1151; doi:10.1039/c5dt03744a

data_7037398
_publ_section_title
;
 Highly functionalizable penta-coordinate iron hydrogen production
 catalysts with low overpotentials.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1138
_journal_page_last               1151
_journal_paper_doi               10.1039/c5dt03744a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C34 H31 Co N O P2 S2'
_chemical_formula_sum            'C34 H31 Co N O P2 S2'
_chemical_formula_weight         654.59
_chemical_name_systematic
;
 ?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-01-25
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_audit_update_record
;
2015-09-21 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.131(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8105(16)
_cell_length_b                   18.093(3)
_cell_length_c                   18.118(3)
_cell_measurement_reflns_used    29997
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      3.50
_cell_volume                     3216.0(9)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73268
_diffrn_reflns_theta_full        68.39
_diffrn_reflns_theta_max         68.39
_diffrn_reflns_theta_min         3.45
_diffrn_source                   'micro-focus rotating'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.549
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                5164
_reflns_number_total             5876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03744a2.cif
_cod_data_source_block           sec3
_cod_depositor_comments
'Adding full bibliography for 7037396--7037398.cif.'
_cod_database_code               7037398
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3A(0.027) H4A(0.026) H5A(0.028) H6A(0.028) H9A(0.027)
 H10A(0.031) H11A(0.032) H12A(0.039) H13A(0.033) H15A(0.029) H16A(0.034)
 H17A(0.031) H18A(0.029) H19A(0.024) H21A(0.024) H22A(0.028) H23A(0.03)
 H24A(0.03) H25A(0.026) H27A(0.024) H28A(0.027) H29A(0.027) H30A(0.027)
 H31A(0.022) H32A(0.023) H33A(0.038) H33B(0.038) H33C(0.038) H34A(0.038)
 H34B(0.038) H34C(0.038)
 Fixed X: H3A(-0.4166) H4A(-0.4102) H5A(-0.2039) H6A(-0.0063) H9A(0.2111)
 H10A(0.3313) H11A(0.4927) H12A(0.53) H13A(0.4084) H15A(0.4681) H16A(0.6027)
 H17A(0.5193) H18A(0.2992) H19A(0.1629) H21A(-0.1997) H22A(-0.2971) H23A(-
 0.274) H24A(-0.1525) H25A(-0.0595) H27A(-0.3264) H28A(-0.4674) H29A(-0.3736)
 H30A(-0.1375) H31A(0.0047) H32A(0.2942) H33A(0.135) H33B(0.1966) H33C(0.047)
 H34A(0.2457) H34B(0.1152) H34C(0.2649)
 Fixed Y: H3A(0.841) H4A(0.9431) H5A(1.0041) H6A(0.9668) H9A(0.6857)
 H10A(0.7467) H11A(0.8361) H12A(0.8674) H13A(0.8079) H15A(0.6557) H16A(0.618)
 H17A(0.6264) H18A(0.6718) H19A(0.7085) H21A(0.5029) H22A(0.421) H23A(0.4425)
 H24A(0.5451) H25A(0.6285) H27A(0.6335) H28A(0.6519) H29A(0.6645) H30A(0.6556)
 H31A(0.6371) H32A(0.5637) H33A(0.5327) H33B(0.4603) H33C(0.4882) H34A(0.5395)
 H34B(0.4922) H34C(0.4644)
 Fixed Z: H3A(0.1165) H4A(0.0378) H5A(0.0167) H6A(0.0778) H9A(0.4219)
 H10A(0.5151) H11A(0.4845) H12A(0.3616) H13A(0.2679) H15A(0.248) H16A(0.1493)
 H17A(0.0289) H18A(0.0074) H19A(0.1067) H21A(0.292) H22A(0.2077) H23A(0.0812)
 H24A(0.0391) H25A(0.1224) H27A(0.3053) H28A(0.4066) H29A(0.5246) H30A(0.5408)
 H31A(0.439) H32A(0.3153) H33A(0.4069) H33B(0.3688) H33C(0.3471) H34A(0.19)
 H34B(0.2138) H34C(0.2355)
;