Crystal structure of bromidonitrosylbis(triphenylphosphane-κ<i>P</i>)nickel(II)
Hockley, Rose; Irshad, Hira; Sheriff, Tippu S.; Motevalli, Majid; Marinakis, Sarantos; Acta Crystallographica Section E 71 (2015) m87–m88; doi:10.1107/S2056989015004703

data_2240503
_publ_section_title
;
 Crystal structure of
 bromidonitrosylbis(triphenylphosphane-\k<i>P</i>)nickel(II)
;
_journal_coeditor_code           XU5839
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m87
_journal_page_last               m88
_journal_paper_doi               10.1107/S2056989015004703
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni Br (N O) (C18 H15 P)2]'
_chemical_formula_moiety         'C36 H30 Br N Ni O P2'
_chemical_formula_sum            'C36 H30 Br N Ni O P2'
_chemical_formula_weight         693.17
_chemical_name_systematic
;
Bromidonitrosylbis(triphenylphosphane-\k<i>P</i>)nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL97
_cell_angle_alpha                79.708(4)
_cell_angle_beta                 85.771(4)
_cell_angle_gamma                89.944(4)
_cell_formula_units_Z            4
_cell_length_a                   9.5585(6)
_cell_length_b                   14.7675(7)
_cell_length_c                   22.6079(12)
_cell_measurement_reflns_used    10711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4400
_cell_measurement_theta_min      2.1610
_cell_volume                     3131.1(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1307
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29886
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.5443
_diffrn_reflns_theta_min         2.1006
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         17491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0535P)^2^+12.5894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                14543
_reflns_number_total             17527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5839sup1.cif
_cod_data_source_block           I
_cod_database_code               2240503
_cod_database_fobs_code          2240503