Syntheses of new P–N ligands containing an imidazolyl group and their co-ordination behaviors toward nickel(II), cobalt-(II) and -(III)
Jalil, M. Abdul; Fujinami, Shuhei; Senda, Hitoshi; Nishikawa, Hiroaki; Journal of the Chemical Society, Dalton Transactions  (1999) 1655–; doi:10.1039/a900450e

data_7027258
_publ_contact_author
;
Hiroaki Nishikawa
Department of Chemistry, Faculty of Science, Kanazawa University,
Kakuma machi, Kanazawa 920-1192, Japan
;
_publ_section_title
;
 Syntheses of new P--N ligands containing an imidazolyl group and their
 co-ordination behaviors toward nickel(II), cobalt-(II) and -(III)
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1655
_journal_paper_doi               10.1039/a900450e
_journal_year                    1999
_chemical_formula_sum            'C17 H18 Br N2 P'
_chemical_formula_weight         361.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Feb 16 14:56:31 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.599(3)
_cell_length_b                   21.030(4)
_cell_length_c                   9.690(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1745.2(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04608
_diffrn_orient_matrix_UB_12      0.04036
_diffrn_orient_matrix_UB_13      -0.03261
_diffrn_orient_matrix_UB_21      -0.09016
_diffrn_orient_matrix_UB_22      0.02444
_diffrn_orient_matrix_UB_23      0.03138
_diffrn_orient_matrix_UB_31      0.05816
_diffrn_orient_matrix_UB_32      0.00590
_diffrn_orient_matrix_UB_33      0.09321
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo Kalpha'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4395
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        -2.62
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             736.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0315
_refine_ls_shift/esd_max         0.0531
_refine_ls_shift/esd_mean        0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00137|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0516
_reflns_number_observed          2363
_reflns_number_total             4133
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            900450esup1.cif
_cod_data_source_block           PNI.HBr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00137|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00137|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C17 H18 Br N2 P '
_cod_database_code               7027258