Phosphido-bis(borane) complexes of the alkaline earth metals.
Izod, Keith; Watson, James M.; Harrington, Ross W.; Clegg, William; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1019–1024; doi:10.1039/d0dt03895d

data_7706213
_publ_section_title
;
 Phosphido-bis(borane) complexes of the alkaline earth metals.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1019
_journal_page_last               1024
_journal_paper_doi               10.1039/d0dt03895d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C42 H92 B4 O4 P2 Si4 Sr'
_chemical_formula_sum            'C42 H92 B4 O4 P2 Si4 Sr'
_chemical_formula_weight         966.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-03 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.342(10)
_cell_length_b                   12.080(7)
_cell_length_c                   30.005(19)
_cell_measurement_reflns_used    1776
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.63
_cell_volume                     5923(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type
'Crystal Logic diffractometer with Rigaku Saturn 724+ CCD'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14418
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        24.335
_diffrn_reflns_theta_max         24.335
_diffrn_reflns_theta_min         1.786
_diffrn_source                   'Diamond Light Source beamline I19'
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2080
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene and THF'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4839
_refine_ls_number_restraints     574
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.0767
_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^)+(0.0940P)^2^+1.6134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.2032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2404
_reflns_number_total             4839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03895d2.cif
_cod_data_source_block           ki480
_cod_depositor_comments
'Adding full bibliography for 7706210--7706214.cif.'
_cod_database_code               7706213
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              74870