Heterometallic 3d-4d coordination polymers assembled from trans-[Ru<sup>III</sup>(L)(CN)<sub>2</sub>]<sup>-</sup> tectons and 3d cations.
Marinescu, Gabriela; Madalan, Augustin M.; Maxim, Catalin; Shova, Sergiu; Clérac, Rodolphe; Andruh, Marius; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15455–15464; doi:10.1039/c9dt01593k

data_1551228
_publ_section_title
;
 Heterometallic 3d-4d coordination polymers assembled from
 trans-[Ru<sup>III</sup>(L)(CN)<sub>2</sub>]<sup>-</sup> tectons and 3d
 cations.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15455
_journal_page_last               15464
_journal_paper_doi               10.1039/c9dt01593k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C87 H118 Cl Mn2 N22 O20 Ru3'
_chemical_formula_weight         2240.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.437(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.2861(3)
_cell_length_b                   10.4360(4)
_cell_length_c                   25.5399(5)
_cell_measurement_reflns_used    24130
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.13
_cell_volume                     5098.8(3)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1931
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55059
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.951
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2306
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8965
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4354
_reflns_number_total             8965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01593k2.cif
_cod_data_source_block           crystal3_ru146
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1551223--1551228.cif.
;
_cod_database_code               1551228
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              67672