#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:55:03 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707026
loop_
_publ_author_name
'Xu, Qing-Dou'
'Zeng, Chen'
'Su, Shao-Dong'
'Yang, Yu-Ying'
'Hu, Sheng-Min'
'Li, Ting-Ya'
'Wu, Xin-Tao'
'Sheng, Tian-Lu'
_publ_section_title
;
 Tuning metal to metal charge transfer properties in cyanidometal-bridged
 complexes by changing the auxiliary ligand on the bridge.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6161
_journal_page_last               6169
_journal_paper_doi               10.1039/d1dt00157d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C94 H94 Fe2 N6 P4 Ru), 7(F6 P), 1.25(O)'
_chemical_formula_sum            'C188 H188 F42 Fe4 N12 O1.25 P15 Ru2'
_chemical_formula_weight         4323.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-12 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                113.495(8)
_cell_angle_beta                 113.588(9)
_cell_angle_gamma                90.261(7)
_cell_formula_units_Z            2
_cell_length_a                   23.186(2)
_cell_length_b                   24.5526(19)
_cell_length_c                   25.215(2)
_cell_measurement_reflns_used    11341
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11341
_cell_measurement_theta_min      11341
_cell_volume                     11832(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.3644
_diffrn_reflns_av_unetI/netI     0.1920
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            315602
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        52.048
_diffrn_reflns_theta_max         52.048
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70582
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       Flaky
_exptl_crystal_F_000             4410
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.125
_refine_diff_density_max         4.363
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2322
_refine_ls_number_reflns         39934
_refine_ls_number_restraints     4953
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.3088
_refine_ls_R_factor_gt           0.2318
_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/[σ²(Fo²)+(0.4000P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5523
_refine_ls_wR_factor_ref         0.6001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16188
_reflns_number_total             39934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00157d2.cif
_cod_data_source_block           xqd-5_sqd
_cod_depositor_comments
'Adding full bibliography for 7707021--7707026.cif.'
_cod_database_code               7707026
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.517
_shelx_estimated_absorpt_t_max   0.704
_platon_squeeze_void_probe_radius 1.20
