A stable heavier group 14 analogue of vinylidene
Arnab Rit; Jesus Campos; Haoyu Niu; Simon Aldridge; Nature Chemistry 8 (2016) 1022–1026; doi:10.1038/nchem.2597

data_1552005
_publ_section_title
;
 A stable heavier group 14 analogue of vinylidene
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1022
_journal_page_last               1026
_journal_paper_doi               10.1038/nchem.2597
_journal_volume                  8
_journal_year                    2016
_chemical_formula_sum            'C63 H94 B2 Ge2 N6'
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_space_group_name_H-M_alt        'P 21 21 21'
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_cell_angle_beta                 90
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_cell_measurement_theta_min      3.2390
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_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
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_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
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_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.242
_diffrn_reflns_theta_min         3.242
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
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_refine_diff_density_max         0.421
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.449(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         12415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0290
_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^)+(0.1000P)^2^+0.7753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0992
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_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                12190
_reflns_number_total             12415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2597-s6.cif
_cod_data_source_block           089arjc15_a
_cod_database_code               1552005
_shelx_res_checksum              28672
_shelx_hkl_checksum              66437