<i>cis</i>-Bis(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(triethylphosphine oxide-κ<i>O</i>)nickel(II)
Seidel, Rüdiger W.; Acta Crystallographica Section E 65 (2009) m612–; doi:10.1107/S1600536809015724

data_2222085
_publ_section_title
;
 <i>cis</i>-Bis(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(triethylphosphine
 oxide-\k<i>O</i>)nickel(II)
;
_journal_coeditor_code           KJ2126
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m612
_journal_paper_doi               10.1107/S1600536809015724
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (N O3)2 (C6 H15 O P)2]'
_chemical_formula_moiety         'C12 H30 N2 Ni O8 P2'
_chemical_formula_sum            'C12 H30 N2 Ni O8 P2'
_chemical_formula_weight         451.03
_chemical_name_systematic
;
<i>cis</i>-Bis(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(triethylphosphine
oxide-\k<i>O</i>)nickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and IUCr-template'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.419(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.954(2)
_cell_length_b                   7.8494(5)
_cell_length_c                   15.9905(9)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      16.813
_cell_measurement_theta_min      4.737
_cell_volume                     2126.1(3)
_computing_cell_refinement       'XSCANS (Bruker, 1999)'
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        'XSCANS (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2351
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.7704
_exptl_absorpt_correction_T_min  0.7194
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(ABSPsiScan in PLATON; Spek, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.278
_refine_ls_extinction_coef       0.0039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+1.435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                1641
_reflns_number_total             1829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2126.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222085
_cod_database_fobs_code          2222085