Magnetic and liquid-crystalline properties of chlorido- and cyanato-bridged chain complexes of mixed-valent dinuclear ruthenium(ii,iii) 3,4,5-trialkoxybenzoates
Ishida, Hideaki; Handa, Makoto; Hiromitsu, Ichiro; Ujiie, Seiji; Yoshioka, Daisuke; Mitsuhashi, Ryoji; Mikuriya, Masahiro; New Journal of Chemistry 43 (2019) 1134–; doi:10.1039/C8NJ03436B

data_7057974
_publ_section_title
;
 Magnetic and liquid-crystalline properties of chlorido- and
 cyanato-bridged chain complexes of mixed-valent dinuclear
 ruthenium(ii,iii) 3,4,5-trialkoxybenzoates
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1134
_journal_paper_doi               10.1039/C8NJ03436B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C208 H352 Cl2 O44 Ru4'
_chemical_formula_weight         4032.05
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-09 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                95.436(2)
_cell_angle_beta                 100.385(2)
_cell_angle_gamma                93.743(2)
_cell_formula_units_Z            1
_cell_length_a                   15.891(3)
_cell_length_b                   16.458(3)
_cell_length_c                   21.442(3)
_cell_measurement_reflns_used    2849
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.3099
_cell_measurement_theta_min      2.4201
_cell_volume                     5471.7(16)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.1455
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34015
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.511
_diffrn_reflns_theta_min         1.475
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       needle
_exptl_crystal_F_000             2162
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         25202
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1825
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1190P)^2^+5.7502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12494
_reflns_number_total             25202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03436b1.cif
_cod_data_source_block           Ru3C6Clm_0m
_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 7057973--7057974.cif.
;
_cod_original_cell_volume        5471.6(15)
_cod_database_code               7057974
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              91804