1-Butyl-3-methylimidazolium tribromido(triphenylphosphane-κ<i>P</i>)nickelate(II) butan-1-ol hemisolvate
Peppel, Tim; Köckerling, Martin; IUCrData 6 (2021) x210818–; doi:10.1107/S241431462100818X

data_1564361
_publ_section_title
;
 1-Butyl-3-methylimidazolium
 tribromido(triphenylphosphane-\k<i>P</i>)nickelate(II) butan-1-ol
 hemisolvate
;
_journal_coeditor_code           WM4149
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x210818
_journal_paper_doi               10.1107/S241431462100818X
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac
'(C8 H15 N2) [Ni Br3 (C18 H15 P)], 0.5C4 H10 O'
_chemical_formula_moiety
'C8 H15 N2 +, C18 H15 Br3 Ni P -, 0.5C4 H10 O'
_chemical_formula_sum            'C28 H35 Br3 N2 Ni O0.5 P'
_chemical_formula_weight         736.99
_chemical_name_systematic
;
1-Butyl-3-methylimidazolium
tribromido(triphenylphosphane-\k<i>P</i>)nickelate(II)
butan-1-ol hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'ciftab-2016 (M. K\"ockerling, 2016)'
_cell_angle_alpha                90
_cell_angle_beta                 102.620(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9571(4)
_cell_length_b                   14.4731(6)
_cell_length_c                   21.4730(9)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.3335
_cell_measurement_theta_min      3.421
_cell_volume                     3019.7(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2019)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44088
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.443
_diffrn_reflns_theta_min         3.238
_exptl_absorpt_coefficient_mu    4.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+3.0233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                5812
_reflns_number_total             6832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4149sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C28 H35 Br3 N2 Ni O0.50 P'
_cod_database_code               1564361
_shelx_estimated_absorpt_t_min   0.256
_shelx_estimated_absorpt_t_max   0.454
_shelx_hkl_checksum              19202
_shelx_res_checksum              55857
_shelxl_version_number           201.4
_cod_database_fobs_code 1564361