Dithiolato-bridged nickel-iron complexes as models for the active site of [NiFe]-hydrogenases.
Song, Li-Cheng; Yang, Xi-Yue; Cao, Meng; Gao, Xiu-Yun; Liu, Bei-Bei; Zhu, Liang; Jiang, Feng; Chemical communications (Cambridge, England) 53 (2017) 3818–3821; doi:10.1039/c7cc00149e

data_7119749
_publ_section_title
;
 Dithiolato-bridged nickel-iron complexes as models for the active site of
 [NiFe]-hydrogenases.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3818
_journal_page_last               3821
_journal_paper_doi               10.1039/c7cc00149e
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C63 H57 Fe N Ni O2 P4 S2, 2(B F4), C H2 Cl2'
_chemical_formula_sum            'C64 H59 B2 Cl2 F8 Fe N Ni O2 P4 S2'
_chemical_formula_weight         1421.20
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_date             2016-04-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-14 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.249(2)
_cell_length_b                   23.638(5)
_cell_length_c                   22.255(5)
_cell_measurement_reflns_used    18154
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9024
_cell_measurement_theta_min      1.7231
_cell_volume                     6363(2)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku saturn70 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52118
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.723
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         11233
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+3.6519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9662
_reflns_number_total             11233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc00149e2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7119749--7119751.cif.
;
_cod_original_cell_volume        6364(2)
_cod_database_code               7119749
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.042) H5(0.061) H6(0.077) H7(0.07) H8(0.048) H10(0.029)
 H11(0.038) H12(0.041) H13(0.043) H14(0.038) H15(0.026) H16(0.025) H18(0.038)
 H19(0.039) H20(0.037) H21(0.036) H22(0.03) H24(0.047) H25(0.059) H26(0.045)
 H27(0.037) H28(0.03) H29A(0.031) H29B(0.031) H30A(0.034) H30B(0.034)
 H31A(0.029) H31B(0.029) H33(0.031) H34(0.04) H35(0.043) H36(0.044) H37(0.035)
 H39(0.027) H40(0.038) H41(0.042) H42(0.038) H43(0.028) H44A(0.022) H44B(0.022)
 H45A(0.021) H45B(0.021) H47(0.029) H48(0.036) H49(0.035) H50(0.033) H51(0.03)
 H53(0.029) H54(0.04) H55(0.042) H56(0.038) H57(0.029) H59(0.036) H60(0.05)
 H61(0.05) H62(0.041) H63(0.031) H64A(0.051) H64B(0.051) H39A(0.027)
 H40A(0.038) H41A(0.042) H42A(0.038) H43A(0.028)
 Fixed X: H4(0.3732) H5(0.285) H6(0.1179) H7(0.0341) H8(0.1221) H10(0.2388)
 H11(0.1023) H12(0.0154) H13(0.0609) H14(0.1922) H15(0.3868) H16(0.5744)
 H18(0.6955) H19(0.8068) H20(0.8545) H21(0.7874) H22(0.671) H24(0.7595)
 H25(0.8815) H26(0.8784) H27(0.7552) H28(0.6321) H29A(0.5855) H29B(0.5343)
 H30A(0.4093) H30B(0.4119) H31A(0.3133) H31B(0.2468) H33(0.2881) H34(0.1802)
 H35(0.0357) H36(-0.001) H37(0.1056) H39(0.0913) H40(-0.0099) H41(0.0402)
 H42(0.1913) H43(0.2924) H44A(0.3372) H44B(0.2651) H45A(0.587) H45B(0.5123)
 H47(0.2627) H48(0.2703) H49(0.4388) H50(0.6017) H51(0.5967) H53(0.482)
 H54(0.5441) H55(0.7194) H56(0.8287) H57(0.7666) H59(0.7892) H60(0.92)
 H61(0.8829) H62(0.7154) H63(0.5846) H64A(0.0677) H64B(-0.0075) H39A(0.0893)
 H40A(-0.0266) H41A(-0.0029) H42A(0.1369) H43A(0.2528)
 Fixed Y: H4(0.4728) H5(0.4067) H6(0.4286) H7(0.516) H8(0.5836) H10(0.5735)
 H11(0.62) H12(0.6999) H13(0.7334) H14(0.6862) H15(0.526) H16(0.5382)
 H18(0.7113) H19(0.7746) H20(0.756) H21(0.6753) H22(0.6128) H24(0.6302)
 H25(0.5765) H26(0.4782) H27(0.4331) H28(0.4863) H29A(0.7964) H29B(0.7756)
 H30A(0.8349) H30B(0.7962) H31A(0.7648) H31B(0.7812) H33(0.5826) H34(0.5025)
 H35(0.5083) H36(0.5926) H37(0.6726) H39(0.7021) H40(0.772) H41(0.8672)
 H42(0.8925) H43(0.8226) H44A(0.7658) H44B(0.716) H45A(0.7194) H45B(0.7666)
 H47(0.656) H48(0.5968) H49(0.5645) H50(0.5907) H51(0.6498) H53(0.5836)
 H54(0.4941) H55(0.4838) H56(0.5634) H57(0.6531) H59(0.682) H60(0.7467)
 H61(0.843) H62(0.8765) H63(0.8132) H64A(0.4045) H64B(0.4585) H39A(0.6815)
 H40A(0.7428) H41A(0.8408) H42A(0.8774) H43A(0.816)
 Fixed Z: H4(0.6756) H5(0.7291) H6(0.7598) H7(0.7351) H8(0.6822) H10(0.5128)
 H11(0.445) H12(0.4754) H13(0.5744) H14(0.6436) H15(0.5644) H16(0.5838)
 H18(0.7022) H19(0.6596) H20(0.5639) H21(0.5111) H22(0.5519) H24(0.7653)
 H25(0.8335) H26(0.8286) H27(0.7534) H28(0.6844) H29A(0.777) H29B(0.7102)
 H30A(0.7477) H30B(0.8067) H31A(0.6863) H31B(0.7401) H33(0.8501) H34(0.8607)
 H35(0.918) H36(0.9638) H37(0.9535) H39(0.8095) H40(0.7504) H41(0.7644)
 H42(0.8374) H43(0.8964) H44A(0.9736) H44B(0.9965) H45A(1.0247) H45B(0.986)
 H47(1.0541) H48(1.138) H49(1.1898) H50(1.155) H51(1.071) H53(0.9038)
 H54(0.9379) H55(0.9961) H56(1.0237) H57(0.9907) H59(0.8911) H60(0.8661)
 H61(0.8633) H62(0.8854) H63(0.9111) H64A(0.4316) H64B(0.44) H39A(0.8057)
 H40A(0.7423) H41A(0.7526) H42A(0.8261) H43A(0.8895)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'