Gear Slippage in Molecular Bevel Gears Bridged with a Group 14 Element.
Okamura, Kazuma; Inagaki, Yusuke; Momma, Hiroyuki; Kwon, Eunsang; Setaka, Wataru; The Journal of organic chemistry 84 (2019) 14636–14643; doi:10.1021/acs.joc.9b02214

data_4037584
_publ_section_title
;
 Gear Slippage in Molecular Bevel Gears Bridged with a Group 14 Element.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              14636
_journal_page_last               14643
_journal_paper_doi               10.1021/acs.joc.9b02214
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C42 H30 F2 Ge'
_chemical_formula_sum            'C42 H30 F2 Ge'
_chemical_formula_weight         645.25
_chemical_melting_point          '361.5 degC - 363.6 degC'
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   18.901(3)
_cell_length_b                   18.901(3)
_cell_length_c                   17.635(3)
_cell_measurement_reflns_used    8595
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_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6300.1(18)
_computing_cell_refinement       'Bruker CrystalClear'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker CrystalClear'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-2011 (IUCr, 2011)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'RIGAKU XtalLAB'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16186
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         3.048
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku CrystalClear'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0680P)^2^+10.2722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2949
_reflns_number_total             3626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02214_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6300(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4037584
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2013-4
_shelx_res_checksum              16025
_shelx_hkl_checksum              56894