Metalloligand-based coordination polymer embedding the nitrosyl ruthenium complex for photoactive materials with bound nitric oxide.
Vorobyev, Vasily; Cheplakova, Anastasia M.; Stolyarova, Elena D.; Komarov, Vladislav Yu; Kostin, Gennadiy A.; Dalton transactions (Cambridge, England : 2003) 51 (2022) 3954–3963; doi:10.1039/d1dt03943a

data_7709540
_publ_section_title
;
 Metalloligand-based coordination polymer embedding the nitrosyl ruthenium
 complex for photoactive materials with bound nitric oxide.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3954
_journal_page_last               3963
_journal_paper_doi               10.1039/d1dt03943a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C24 H24 N6 O16 Ru2 Zn, 12(H2 O)'
_chemical_formula_sum            'C24 H48 N6 O28 Ru2 Zn'
_chemical_formula_weight         1136.19
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-01-09 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                71.157(7)
_cell_angle_beta                 72.824(6)
_cell_angle_gamma                73.170(7)
_cell_formula_units_Z            1
_cell_length_a                   9.0341(19)
_cell_length_b                   9.664(2)
_cell_length_c                   12.968(3)
_cell_measurement_reflns_used    2426
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.42
_cell_volume                     999.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14736
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.702
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.7263.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.515
_exptl_crystal_size_min          0.278
_refine_diff_density_max         3.192
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0657P)^2^+5.2045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3730
_reflns_number_total             4747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03943a2.cif
_cod_data_source_block           sn840_150k_le
_cod_depositor_comments          'Adding full bibliography for 7709540.cif.'
_cod_original_cell_volume        999.9(4)
_cod_database_code               7709540
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.689
_shelx_estimated_absorpt_t_min   0.510
_exptl_absorpt_special_details
;
The large crystal size was used intentionally due to weak diffraction 
 ability of the sample. The fine-focus X-ray tube with 0.6 mm
 collimator was used to cover the whole crystal. 
 mu*r of ~0.4 is adequate to use the multiscan absorption correction. 
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 N2, C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N1, C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C21(H21), C22(H22), C24(H24), C25(H25)
;
_shelx_res_checksum              6729
_olex2_submission_special_instructions 'No special instructions were received'