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_7037396
_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         '2(C34 H31 Fe N O P2 S2), 0.75 (C H2 Cl2)'
_chemical_formula_sum            'C34.38 H31.75 Cl0.75 Fe N O P2 S2'
_chemical_formula_weight         683.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_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                 113.223(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.0419(13)
_cell_length_b                   25.0831(5)
_cell_length_c                   16.0390(3)
_cell_measurement_reflns_used    61985
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      2.5
_cell_volume                     7040.0(7)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 2.0 r5
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 2.0 r5
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 2.0 r5
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 22.2222
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Rigaku CrystalClear-SM Expert 2.0 r5
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            114945
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    6.133
_exptl_absorpt_correction_T_max  0.6397
_exptl_absorpt_correction_T_min  0.3735
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2830
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.00305(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         12773
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1911P)^2^+4.6640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.2815
_reflns_number_gt                9893
_reflns_number_total             12773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03744a2.cif
_cod_data_source_block           sea
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037396--7037398.cif.
;
_cod_original_cell_volume        7040.0(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7037396