Bismuth and antimony halometalates containing photoswitchable ruthenium nitrosyl complexes.
Mikhailov, Artem; Korobeynikov, Nikita; Usoltsev, Andrey; Adonin, Sergey A.; Kostin, Gennadiy A.; Schaniel, Dominik; Dalton transactions (Cambridge, England : 2003) 52 (2023) 919–927; doi:10.1039/d2dt03497b

data_7711974
_publ_section_title
;
 Bismuth and antimony halometalates containing photoswitchable ruthenium
 nitrosyl complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              919
_journal_page_last               927
_journal_paper_doi               10.1039/d2dt03497b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety
'1.5(Br4 Sb), 0.5(Br3 Sb), C20 H20 Br N5 O Ru, 0.5(Br)'
_chemical_formula_sum            'C20 H20 Br9 N5 O Ru Sb2'
_chemical_formula_weight         1410.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-18 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.506(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0218(11)
_cell_length_b                   22.4544(19)
_cell_length_c                   26.372(2)
_cell_measurement_reflns_used    9008
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.34
_cell_volume                     7112.1(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            256633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.252
_diffrn_reflns_theta_min         1.923
_exptl_absorpt_coefficient_mu    12.064
_exptl_absorpt_correction_T_max  0.4855
_exptl_absorpt_correction_T_min  0.1981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0918 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.4080.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull light orange'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.634
_exptl_crystal_description       plate
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         27174
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0335P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18498
_reflns_number_total             27174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03497b2.cif
_cod_data_source_block           best_best
_cod_depositor_comments
'Adding full bibliography for 7711973--7711974.cif.'
_cod_original_cell_volume        7112.2(11)
_cod_database_code               7711974
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.361
_shelx_estimated_absorpt_t_min   0.179
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Ru2-N12
 1.75 with sigma of 0.008
 O12-N12
 1.15 with sigma of 0.008
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C101(H101), C013(H013), C81(H81), C015(H015), C52(H52),
 C112(H112), C018(H018), C151(H151), C111(H111), C62(H62), C01C(H01C),
 C152(H152), C91(H91), C32(H32), C61(H61), C141(H141), C102(H102), C71(H71),
 C01K(H01K), C122(H122), C11(H11), C42(H42), C01O(H01O), C92(H92), C121(H121),
 C01R(H01R), C72(H72), C131(H131), C51(H51), C01V(H01V), C142(H142), C41(H41),
 C01Y(H01Y), C21(H21), C020(H020), C82(H82), C132(H132), C31(H31)
;
_shelx_res_checksum              56598
_shelx_hkl_checksum              87243
_olex2_submission_special_instructions 'No special instructions were received'