Versatile coordination of a reactive P,N-ligand toward boron, aluminum and gallium and interconversion reactivity.
Devillard, M.; Alvarez Lamsfus, C.; Vreeken, V.; Maron, L.; van der Vlugt, J. I.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10989–10998; doi:10.1039/c6dt02087a

data_7039507
_publ_section_title
;
 Versatile coordination of a reactive P,N-ligand toward boron, aluminum
 and gallium and interconversion reactivity.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10989
_journal_page_last               10998
_journal_paper_doi               10.1039/c6dt02087a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C21 H30 B Cl4 Ga N P'
_chemical_formula_weight         549.76
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-23 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.710(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0561(4)
_cell_length_b                   16.2760(7)
_cell_length_c                   15.2376(6)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.5120
_cell_measurement_theta_min      2.9573
_cell_volume                     2488.76(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker ApexII Triumph monochromator sealed tube'
_diffrn_measurement_method       'Photon 50 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18478
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.799
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.199
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0240P)^2^+2.2286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3871
_reflns_number_total             4371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02087a2.cif
_cod_data_source_block           MD_PNBCl_GaCl3_0m_a
_cod_depositor_comments
'Adding full bibliography for 7039505--7039509.cif.'
_cod_database_code               7039507
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              9724