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_7128083
_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         'C28 H52 Os P, B F4'
_chemical_formula_sum            'C28 H52 B F4 Os P'
_chemical_formula_weight         696.741
_chemical_name_common            '[Cp*Os(PCy3)H4][BF4]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_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                94.114(1)
_cell_angle_beta                 90.034(1)
_cell_angle_gamma                101.369(1)
_cell_formula_units_Z            2
_cell_length_a                   8.9295(2)
_cell_length_b                   9.7179(1)
_cell_length_c                   17.1819(1)
_cell_measurement_temperature    199(2)
_cell_volume                     1457.79(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.9786
_diffrn_measured_fraction_theta_max 0.9174
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.9786
_diffrn_reflns_Laue_measured_fraction_max 0.9174
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9506
_diffrn_reflns_point_group_measured_fraction_full 0.9786
_diffrn_reflns_point_group_measured_fraction_max 0.9174
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    4.472
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702.711
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.3243
_refine_diff_density_min         -1.5178
_refine_diff_density_rms         0.1928
_refine_ls_d_res_high            0.7500
_refine_ls_d_res_low             9.5016
_refine_ls_goodness_of_fit_ref   1.0734
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0734
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0179P)^2^+7.4982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5952
_reflns_number_total             6629
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc07661a2.cif
_cod_data_source_block           XAXMEP_IAM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Integration' was
changed to 'integration' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128081--7128095.cif.
;
_cod_database_code               7128083
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6A(0.057) H6B(0.057) H6C(0.057) H8A(0.073) H8B(0.073) H8C(0.073)
 H7A(0.059) H7B(0.059) H7C(0.059) H9A(0.07) H9B(0.07) H9C(0.07) H10A(0.058)
 H10B(0.058) H10C(0.058) H11(0.023) H12A(0.03) H12B(0.03) H13A(0.041)
 H13B(0.041) H14A(0.044) H14B(0.044) H15A(0.042) H15B(0.042) H16A(0.032)
 H16B(0.032) H21(0.021) H22A(0.026) H22B(0.026) H23A(0.03) H23B(0.03)
 H24A(0.03) H24B(0.03) H25A(0.031) H25B(0.031) H26A(0.029) H26B(0.029)
 H31(0.02) H32A(0.025) H32B(0.025) H33A(0.032) H33B(0.032) H34A(0.029)
 H34B(0.029) H35A(0.029) H35B(0.029) H36A(0.025) H36B(0.025)
 Fixed X: H6A(-0.14) H6B(-0.0948) H6C(-0.1766) H8A(0.4217) H8B(0.3106)
 H8C(0.2623) H7A(-0.0028) H7B(-0.0596) H7C(-0.1352) H9A(0.4725) H9B(0.5348)
 H9C(0.5033) H10A(0.2114) H10B(0.3075) H10C(0.126) H11(0.1145) H12A(0.3774)
 H12B(0.383) H13A(0.3222) H13B(0.4758) H14A(0.3391) H14B(0.3103) H15A(0.0753)
 H15B(0.0725) H16A(-0.0261) H16B(0.1248) H21(-0.1286) H22A(-0.1146) H22B(-
 0.1324) H23A(-0.3613) H23B(-0.374) H24A(-0.5188) H24B(-0.3879) H25A(-0.3877)
 H25B(-0.3694) H26A(-0.1276) H26B(-0.14) H31(0.3134) H32A(0.2286) H32B(0.0788)
 H33A(0.3865) H33B(0.2637) H34A(0.2828) H34B(0.113) H35A(0.1888) H35B(0.3403)
 H36A(0.0339) H36B(0.1567)
 Fixed Y: H6A(0.2809) H6B(0.3734) H6C(0.2115) H8A(0.0079) H8B(-0.0589) H8C(-
 0.0944) H7A(-0.0959) H7B(-0.082) H7C(-0.0105) H9A(0.2905) H9B(0.2379)
 H9C(0.3944) H10A(0.4784) H10B(0.5312) H10C(0.518) H11(0.5485) H12A(0.5432)
 H12B(0.5622) H13A(0.7703) H13B(0.7832) H14A(0.7976) H14B(0.9185) H15A(0.8012)
 H15B(0.7813) H16A(0.5617) H16B(0.5727) H21(0.3358) H22A(0.0977) H22B(0.0684)
 H23A(0.1517) H23B(-0.0014) H24A(0.1356) H24B(0.0913) H25A(0.3315) H25B(0.362)
 H26A(0.4318) H26B(0.278) H31(0.2848) H32A(0.4642) H32B(0.3537) H33A(0.3334)
 H33B(0.3726) H34A(0.132) H34B(0.1446) H35A(-0.0296) H35B(0.0779) H36A(0.1014)
 H36B(0.0601)
 Fixed Z: H6A(0.0451) H6B(0.1256) H6C(0.1264) H8A(0.0986) H8B(0.0267)
 H8C(0.1138) H7A(0.1415) H7B(0.0546) H7C(0.1274) H9A(-0.0075) H9B(0.0701)
 H9C(0.0699) H10A(0.0023) H10B(0.0812) H10C(0.0802) H11(0.3801) H12A(0.3787)
 H12B(0.2869) H13A(0.404) H13B(0.3545) H14A(0.2389) H14B(0.3023) H15A(0.2421)
 H15B(0.3339) H16A(0.2665) H16B(0.215) H21(0.2725) H22A(0.2419) H22B(0.3323)
 H23A(0.2382) H23B(0.2697) H24A(0.3484) H24B(0.3993) H25A(0.4294) H25B(0.3392)
 H26A(0.4025) H26B(0.433) H31(0.393) H32A(0.4724) H32B(0.4938) H33A(0.5336)
 H33B(0.5949) H34A(0.599) H34B(0.5747) H35A(0.4905) H35B(0.4683) H36A(0.4274)
 H36B(0.3667)
;
_olex2_submission_special_instructions 'No special instructions were received'