[1,2-Bis(diisopropylphosphanyl)ethane-κ^2^<i>P</i>,<i>P</i>'](carbonato-κ^2^<i>O</i>,<i>O</i>')nickel(II)
Morales-Becerril, Illan; Flores-Alamo, Marcos; Garcia, Juventino J.; Acta Crystallographica Section E 69 (2013) m200–m201; doi:10.1107/S1600536813006521

data_2237693
_publ_section_title
;
 [1,2-Bis(diisopropylphosphanyl)ethane-\k^2^<i>P</i>,<i>P</i>'](carbonato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
;
_journal_coeditor_code           RU2049
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m200
_journal_page_last               m201
_journal_paper_doi               10.1107/S1600536813006521
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C O3) (C14 H32 P2)]'
_chemical_formula_moiety         'C15 H32 Ni O3 P2'
_chemical_formula_sum            'C15 H32 Ni O3 P2'
_chemical_formula_weight         381.06
_chemical_name_systematic
'[1,2-Bis(diisopropylphosphanyl)ethane-\k^2^<i>P</i>,<i>P</i>'](carbonato-\k^2^<i>O</i>,<i>O</i>')nickel(II)'
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.618(4)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.4974(4)
_cell_length_b                   46.582(2)
_cell_length_c                   14.7342(7)
_cell_measurement_reflns_used    6343
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.4814
_cell_measurement_theta_min      3.3819
_cell_volume                     5668.2(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Atlas, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42978
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.3291
_exptl_crystal_size_mid          0.0615
_exptl_crystal_size_min          0.0309
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         10329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+0.6693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                7642
_reflns_number_total             10329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ru2049.cif
_cod_data_source_block           I
_cod_database_code               2237693
_cod_database_fobs_code          2237693