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_7218997
_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            'C55 H52 Cl6 Fe2 N2 O P4 Ru'
_chemical_formula_weight         1306.34
_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                83.618(12)
_cell_angle_beta                 78.271(12)
_cell_angle_gamma                65.726(11)
_cell_formula_units_Z            2
_cell_length_a                   11.440(4)
_cell_length_b                   13.303(5)
_cell_length_c                   20.957(9)
_cell_measurement_reflns_used    7722
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.0576
_cell_volume                     2845.3(19)
_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 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       12
_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            26053
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6354
_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    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.713
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         12364
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0868
_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^)+(0.1258P)^2^+20.1805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2654
_reflns_number_gt                10382
_reflns_number_total             12364
_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        2845.3(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218997