Synthesis of heteroleptic gallium-substituted antimony hydrides by stepwise β-H elimination.
Helling, Christoph; Wölper, Christoph; Schulz, Stephan; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11835–11842; doi:10.1039/d0dt01937b

data_7704821
_publ_section_title
;
 Synthesis of heteroleptic gallium-substituted antimony hydrides by
 stepwise \b-H elimination.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11835
_journal_page_last               11842
_journal_paper_doi               10.1039/d0dt01937b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'B8 Ba4 Cd2 O24 Y4'
_chemical_formula_weight         1600.28
_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'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.932(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.702(2)
_cell_length_b                   13.673(2)
_cell_length_c                   6.4210(11)
_cell_measurement_reflns_used    8106
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.98
_cell_volume                     1111.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19834
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.980
_exptl_absorpt_coefficient_mu    19.260
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    4.784
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_refine_diff_density_max         4.594
_refine_diff_density_min         -3.229
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+33.6983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2104
_reflns_number_total             2565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01937b2.cif
_cod_data_source_block           Ba2CdY2B4O12
_cod_depositor_comments
'Adding full bibliography for 7704820--7704822.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704821
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              60558
_shelx_hkl_checksum              67829