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_7057286
_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            'C54 H48 Br6 Fe2 N2 O0 P4 Ru'
_chemical_formula_weight         1541.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                109.785(3)
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_cell_angle_gamma                103.136(3)
_cell_formula_units_Z            1
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_cell_length_b                   11.698(4)
_cell_length_c                   12.087(5)
_cell_measurement_reflns_used    4765
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.8387
_cell_volume                     1402.8(9)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15660
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
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_diffrn_reflns_theta_max         27.468
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_exptl_absorpt_coefficient_mu    5.200
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             752
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0700P)^2^+0.7644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5845
_reflns_number_total             6224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj05048h2.cif
_cod_data_source_block           c
_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        1402.9(9)
_cod_database_code               7057286
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              90001