Synthesis, Crystal Structure and MMCT of New Cyanide-bridged Complexes cis-MII(dppm)2(CN)2(FeIIIX3)2 (M = Ru，Os)
Sheng, Tianlu; Wang, Yong; Song, Jinshuai; Ma, Xiao; Xue, Zhenzhen; Hu, Shengmin; Fu, Ruibiao; Li, Chunsen; Wu, Xintao; RSC Adv.  (2014) –; doi:10.1039/C4RA13825B

data_7218999
_publ_section_title
;
 Synthesis, Crystal Structure and MMCT of New Cyanide-bridged Complexes
 cis-MII(dppm)2(CN)2(FeIIIX3)2 (M = Ru&#xFF0C;Os)
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13825B
_journal_year                    2014
_chemical_formula_sum            'C53 H46 Cl8 Fe2 N2 O0 Os P4'
_chemical_formula_weight         1420.30
_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
_audit_update_record
;
2014-04-15 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                83.848(11)
_cell_angle_beta                 77.910(10)
_cell_angle_gamma                65.448(8)
_cell_formula_units_Z            2
_cell_length_a                   11.400(3)
_cell_length_b                   13.291(4)
_cell_length_c                   21.017(6)
_cell_measurement_reflns_used    8603
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      2.0268
_cell_volume                     2831.5(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28707
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.124
_refine_diff_density_max         2.493
_refine_diff_density_min         -3.676
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         12525
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0714
_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^)+(0.1480P)^2^+16.0921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                11040
_reflns_number_total             12525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13825b2.cif
_cod_data_source_block           a
_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 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        2831.5(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218999