Substitution reactions of iron(ii) carbamoyl-thioether complexes related to mono-iron hydrogenase
Xie, Zhu-Lin; Durgaprasad, Gummadi; Ali, Azim K.; Rose, Michael J.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01696D

data_7043645
_publ_section_title
;
 Substitution reactions of iron(ii) carbamoyl-thioether complexes related
 to mono-iron hydrogenase
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01696D
_journal_year                    2017
_chemical_formula_moiety         'C101 H66 B2 Cl2 F48 Fe2 N4 O6 P2 S2'
_chemical_formula_sum            'C101 H66 B2 Cl2 F48 Fe2 N4 O6 P2 S2'
_chemical_formula_weight         2673.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-06-08 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.896(3)
_cell_angle_beta                 95.597(2)
_cell_angle_gamma                95.427(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2647(13)
_cell_length_b                   18.6289(19)
_cell_length_c                   24.731(3)
_cell_measurement_reflns_used    107287
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      1.000000
_cell_measurement_theta_min      0.663864
_cell_volume                     5596.6(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            107287
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.023
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.9558
_exptl_absorpt_correction_T_min  0.9279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
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_refine_diff_density_max         1.002
_refine_diff_density_min         -0.701
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         19749
_refine_ls_number_restraints     1065
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+20.0693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13260
_reflns_number_total             19749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01696d2.cif
_cod_data_source_block           2b
_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 
;
_cod_original_cell_volume        5596.6(10)
_cod_database_code               7043645
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2013-4
_shelx_res_checksum              56257