<i>cis</i>-Di(nitrato-<i>O</i>,<i>O</i>')bis(tricyclohexylphosphine oxide-<i>O</i>)nickel(II)
Kennedy, A. R.; Sloss, S. W.; Spicer, M. D.; Acta Crystallographica Section C 53 (1997) 292–293; doi:10.1107/S0108270196014229

data_2006007
_publ_contact_author
;
    Alan R. Kennedy
    Department of Pure & Applied Chemistry
    University of Strathclyde
    Glasgow G1 1XL
    Scotland
;
_publ_section_title
;
 <i>cis</i>-Di(nitrato-<i>O</i>,<i>O</i>')bis(tricyclohexylphosphine
 oxide-<i>O</i>)nickel(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              292
_journal_page_last               293
_journal_paper_doi               10.1107/S0108270196014229
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ni (N O3)2 (C18 H33 O P)2]'
_chemical_formula_moiety         'C36 H66 N2 Ni O8 P2 '
_chemical_formula_structural     'Ni (O3 N)2 (O P C18 H33)2'
_chemical_formula_sum            'C36 H66 N2 Ni O8 P2'
_chemical_formula_weight         775.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.573(4)
_cell_length_b                   20.857(6)
_cell_length_c                   20.467(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      11.2
_cell_volume                     4065(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material
'TEXSAN, including anisotropic displacement parameters of all non-H atoms'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'DIRDIF92 (Beurskens et al., 1992) from Patterson function'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8719
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type
'empirical \y-scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   \y-scans
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.452
_refine_ls_hydrogen_treatment    'noref; C-H = 0.96 \%A, U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_obs          0.0416
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0567
_refine_ls_wR_factor_obs         0.0463
_reflns_number_observed          4260
_reflns_number_total             8218
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1297.cif
_cod_data_source_block           slossno3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C36 H66 N2 Ni O8 P2 '
_cod_database_code               2006007