Syntheses, crystal structures, and magnetic properties of cyanide-bridged complexestrans-RuII(dppe)2(CN)2(FeIIIX3)2(X = Cl and Br)
Wang, Yong; Zhu, Xiaoquan; Sheng, Tianlu; Wu, Xintao; New Journal of Chemistry 42 (2018) 9051–; doi:10.1039/C7NJ05048H

data_7057285
_publ_section_title
;
 Syntheses, crystal structures, and magnetic properties of cyanide-bridged
 complexestrans-RuII(dppe)2(CN)2(FeIIIX3)2(X = Cl and Br)
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9051
_journal_paper_doi               10.1039/C7NJ05048H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C53.71 H48 Cl6.3 Fe2 N1.71 P4 Ru'
_chemical_formula_weight         1277.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-30 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.216(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.550(3)
_cell_length_b                   17.457(4)
_cell_length_c                   14.548(4)
_cell_measurement_reflns_used    9205
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.2557
_cell_volume                     2658.1(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22669
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.540
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8551
_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    1.596
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.127
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6116
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+2.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5225
_reflns_number_total             6116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj05048h2.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
/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 

 Adding full bibliography for 7057284--7057286.cif.
;
_cod_original_cell_volume        2658.0(12)
_cod_original_formula_sum        'C53.71 H48 Cl6.30 Fe2 N1.71 P4 Ru'
_cod_database_code               7057285
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              63464