Towards accurate and precise positions of hydrogen atoms bonded to heavy metal atoms.
Woińska, Magdalena; Chodkiewicz, Michał L; Woźniak, Krzysztof; Chemical communications (Cambridge, England) 57 (2021) 3652–3655; doi:10.1039/d0cc07661a

data_7128092
_publ_section_title
;
 Towards accurate and precise positions of hydrogen atoms bonded to heavy
 metal atoms.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3652
_journal_page_last               3655
_journal_paper_doi               10.1039/d0cc07661a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C27 H55 N9 Ru Si3'
_chemical_formula_sum            'C27 H55 N9 Ru Si3'
_chemical_formula_weight         691.12
_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'
_symmetry_Int_Tables_number      14
_audit_block_doi                 10.5517/ccdc.csd.cc27glgs
_audit_creation_date             2020-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3827(2)
_cell_length_b                   18.4666(5)
_cell_length_c                   18.9153(5)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.77
_cell_measurement_theta_min      2.46
_cell_measurement_wavelength     0.71073
_cell_volume                     3274.23(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49277
_diffrn_reflns_theta_full        36.3898
_diffrn_reflns_theta_max         36.39
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1460.1868
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.4761
_refine_diff_density_min         -0.4128
_refine_diff_density_rms         0.1085
_refine_ls_d_res_high            0.5990
_refine_ls_d_res_low             13.2074
_refine_ls_goodness_of_fit_ref   0.9668
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9668
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.8009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0340
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                11599
_reflns_number_total             14045
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc07661a2.cif
_cod_data_source_block           NOBBOX_anisotropic_cc-pVTZ-DK
_cod_depositor_comments
'Adding full bibliography for 7128081--7128095.cif.'
_cod_database_code               7128092
_olex2_submission_special_instructions 'No special instructions were received'