Novel Ruthenium Phthalocyanine-Containing Model Complex for the Active Site of [FeFe]-Hydrogenases: Synthesis, Structural Characterization, and Catalytic H2Evolution
Song, Li-Cheng; Luo, Fei-Xian; Liu, Bei-Bei; Gu, Zhen-Chao; Tan, Hao; Organometallics 35 (2016) 1399–; doi:10.1021/acs.organomet.5b01040

data_4086423
_publ_section_title
;
 Novel Ruthenium Phthalocyanine-Containing Model Complex for the Active
 Site of [FeFe]-Hydrogenases: Synthesis, Structural Characterization, and
 Catalytic H2Evolution
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1399
_journal_paper_doi               10.1021/acs.organomet.5b01040
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C38.25 H34.5 Cl2.5 Fe2 N2 O4 P2 S2'
_chemical_formula_weight         912.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.973(9)
_cell_angle_beta                 89.387(12)
_cell_angle_gamma                66.619(8)
_cell_formula_units_Z            4
_cell_length_a                   13.634(4)
_cell_length_b                   15.907(5)
_cell_length_c                   20.456(7)
_cell_measurement_reflns_used    18459
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      1.04
_cell_volume                     3912(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33213
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_correction_T_min  0.8035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1866
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         18459
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                14177
_reflns_number_total             18459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b01040_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4086423--4086426.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38.25 H34.50 Cl2.50 Fe2 N2 O4 P2 S2'
_cod_database_code               4086423