A New Route to the Synthesis of Phosphine-Substituted Diiron Aza- and Oxadithiolate Complexes
He, Jiao; Deng, Cheng-Long; Li, Yao; Li, Yu-Long; Wu, Yu; Zou, Li-Ke; Mu, Chao; Luo, Qiang; Xie, Bin; Wei, Jian; Hu, Jing-Wen; Zhao, Pei-Hua; Zheng, Wen; Organometallics 36 (2017) 1322–; doi:10.1021/acs.organomet.7b00040

data_4087281
_publ_section_title
;
 A New Route to the Synthesis of Phosphine-Substituted Diiron Aza- and
 Oxadithiolate Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1322
_journal_paper_doi               10.1021/acs.organomet.7b00040
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C30 H30 Fe2 N O5 P S2'
_chemical_formula_weight         691.36
_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                77.070(3)
_cell_angle_beta                 89.276(4)
_cell_angle_gamma                80.460(4)
_cell_formula_units_Z            2
_cell_length_a                   10.542(3)
_cell_length_b                   11.178(4)
_cell_length_c                   13.744(4)
_cell_measurement_reflns_used    8209
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4260
_cell_measurement_theta_min      2.4499
_cell_volume                     1556.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  BRUKER-ccD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10802
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.8102
_exptl_absorpt_correction_T_min  0.7932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0243P)^2^+0.5986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                4926
_reflns_number_total             5448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7b00040_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4087281