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_7128095
_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_absolute_configuration unk
_chemical_formula_moiety         'C24 H41 N6 Ru Si3, C32 H12 B F24'
_chemical_formula_sum            'C56 H53 B F24 N6 Ru Si3'
_chemical_formula_weight         1462.192
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_Int_Tables_number      7
_audit_creation_date             2021-02-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.385(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9065(3)
_cell_length_b                   12.1742(3)
_cell_length_c                   18.3076(4)
_cell_measurement_reflns_used    21738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3051
_cell_measurement_theta_min      2.934
_cell_measurement_wavelength     0.71073
_cell_volume                     3090.41(12)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9268
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9268
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66637
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.8887
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1475.036
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.9322
_refine_diff_density_min         -0.4709
_refine_diff_density_rms         0.0792
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.058(16)
_refine_ls_d_res_high            0.7239
_refine_ls_d_res_low             6.9329
_refine_ls_goodness_of_fit_ref   1.0579
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     828
_refine_ls_number_reflns         15166
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0579
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+2.8846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.850
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                13569
_reflns_number_total             15166
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc07661a2.cif
_cod_data_source_block           MIGKIY_IAM
_cod_depositor_comments
'Adding full bibliography for 7128081--7128095.cif.'
_cod_original_sg_symbol_Hall     ' P -2yc (x-z,y,z)'
_cod_database_code               7128095
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.029) H2(0.033) H3(0.038) H4(0.035) H6A(0.06) H6B(0.06)
 H6C(0.06) H7A(0.076) H7B(0.076) H7C(0.076) H8A(0.063) H8B(0.063) H8C(0.063)
 H11(0.032) H12(0.035) H13(0.04) H14(0.036) H16A(0.057) H16B(0.057) H16C(0.057)
 H17A(0.053) H17B(0.053) H17C(0.053) H18A(0.05) H18B(0.05) H18C(0.05)
 H21(0.028) H22(0.033) H23(0.035) H24(0.038) H26A(0.076) H26B(0.076)
 H26C(0.076) H27A(0.064) H27B(0.064) H27C(0.064) H28A(0.069) H28B(0.069)
 H28C(0.069) H52(0.027) H54(0.029) H56(0.025) H62(0.024) H64(0.027) H66(0.026)
 H72(0.026) H74(0.028) H76(0.026) H82(0.025) H84(0.028) H86(0.024)
 Fixed X: H1(0.4287) H2(0.2788) H3(0.1885) H4(0.2508) H6A(0.3032) H6B(0.4009)
 H6C(0.3438) H7A(0.4594) H7B(0.5697) H7C(0.4901) H8A(0.5771) H8B(0.6719)
 H8C(0.6089) H11(0.6975) H12(0.7444) H13(0.6685) H14(0.5465) H16A(0.4824)
 H16B(0.3897) H16C(0.4) H17A(0.3259) H17B(0.3492) H17C(0.3175) H18A(0.6128)
 H18B(0.5479) H18C(0.5127) H21(0.5286) H22(0.589) H23(0.737) H24(0.8244)
 H26A(0.8613) H26B(0.8953) H26C(0.9138) H27A(0.7287) H27B(0.7166) H27C(0.8211)
 H28A(0.8809) H28B(0.7975) H28C(0.8038) H52(-0.0989) H54(-0.0924) H56(0.1178)
 H62(-0.1097) H64(-0.2149) H66(0.0402) H72(0.075) H74(0.0962) H76(0.0523)
 H82(0.2174) H84(0.4315) H86(0.1618)
 Fixed Y: H1(0.2379) H2(0.1675) H3(0.0854) H4(0.083) H6A(0.1587) H6B(0.1155)
 H6C(0.0394) H7A(0.3709) H7B(0.3592) H7C(0.2777) H8A(0.0804) H8B(0.1323)
 H8C(0.0451) H11(0.2023) H12(0.2427) H13(0.3905) H14(0.4857) H16A(0.6026)
 H16B(0.5829) H16C(0.5189) H17A(0.5318) H17B(0.4524) H17C(0.4015) H18A(0.581)
 H18B(0.5831) H18C(0.6465) H21(0.0529) H22(-0.1235) H23(-0.1632) H24(-0.0229)
 H26A(0.1094) H26B(0.2319) H26C(0.135) H27A(0.3328) H27B(0.4533) H27C(0.3978)
 H28A(0.3891) H28B(0.4778) H28C(0.3714) H52(0.6631) H54(0.8807) H56(0.883)
 H62(0.6464) H64(0.9243) H66(0.93) H72(0.5456) H74(0.2816) H76(0.585)
 H82(0.7238) H84(0.8446) H86(0.7999)
 Fixed Z: H1(0.2479) H2(0.2123) H3(0.3018) H4(0.4232) H6A(0.5382) H6B(0.5806)
 H6C(0.5206) H7A(0.5628) H7B(0.5937) H7C(0.6217) H8A(0.5902) H8B(0.5598)
 H8C(0.5114) H11(0.2607) H12(0.1456) H13(0.0809) H14(0.1316) H16A(0.209)
 H16B(0.254) H16C(0.1787) H17A(0.3653) H17B(0.4341) H17C(0.3553) H18A(0.3802)
 H18B(0.4487) H18C(0.3748) H21(0.3124) H22(0.3095) H23(0.3751) H24(0.434)
 H26A(0.5164) H26B(0.4998) H26C(0.4435) H27A(0.5623) H27B(0.5279) H27C(0.538)
 H28A(0.3912) H28B(0.3735) H28C(0.3228) H52(0.4477) H54(0.6158) H56(0.4748)
 H62(0.2896) H64(0.1909) H66(0.3141) H72(0.4711) H74(0.3385) H76(0.2516)
 H82(0.4682) H84(0.3535) H86(0.2552)
;
_olex2_submission_special_instructions 'No special instructions were received'