Synthesis of ternary group 13/15 chain compounds.
Köster, Marcel; Kreher, Annikka; von Hänisch, Carsten; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7875–7878; doi:10.1039/c8dt01119b

data_7046443
_publ_section_title
;
 Synthesis of ternary group 13/15 chain compounds.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7875
_journal_page_last               7878
_journal_paper_doi               10.1039/c8dt01119b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C8 H23 B N P'
_chemical_formula_sum            'C8 H23 B N P'
_chemical_formula_weight         175.05
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2018-01-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                99.059(7)
_cell_angle_beta                 95.591(6)
_cell_angle_gamma                109.064(6)
_cell_formula_units_Z            2
_cell_length_a                   6.3544(5)
_cell_length_b                   8.4271(7)
_cell_length_c                   11.7497(9)
_cell_measurement_reflns_used    7066
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.195
_cell_measurement_theta_min      1.78
_cell_volume                     579.74(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.105
_diffrn_reflns_theta_min         1.778
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9527
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-Shape 1.06, STOE & Cie GmbH, Darmstadt, 1999.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_description       block
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1938
_reflns_number_total             2789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01119b2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7046442--7046445.cif.'
_cod_original_cell_volume        579.74(8)
_cod_database_code               7046443
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H00B-N002
 0.89 with sigma of 0.02
 N002-H00A
 0.89 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C005(H00C,H00D,H00E), C006(H00F,H00G,H00H), C007(H00I,H00J,H00K), C008(H00L,
 H00M,H00N), C009(H00O,H00P,H00Q), C00A(H00R,H00S,H00T)
;
_shelx_res_checksum              66168
_olex2_submission_special_instructions 'No special instructions were received'