(μ-Oxalato-<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)bis[aqua(diethylenetriamine)nickel(II)] bis(hexafluorophosphate) dihydrate
Muga, Iñaki; Vitoria, Pablo; Gutiérrez-Zorrilla, Juan M.; Luque, Antonio; Guzmán-Miralles, Carmen; Román, Pascual; Acta Crystallographica Section C 58 (2002) m81–m83; doi:10.1107/S0108270101019072

data_2012508
_publ_section_title
;(\m-Oxalato-<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)bis[aqua(diethylenetriamine)nickel(II)]
 bis(hexafluorophosphate) dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m81
_journal_page_last               m83
_journal_paper_doi               10.1107/S0108270101019072
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni2(C2O4)(C4H13N2)(H2O)2].2PF6.2H2O'
_chemical_formula_moiety         'C10 H30 N6 Ni2 O6 2+, 2(F6 P 1-), 2(H2 O)'
_chemical_formula_sum            'C10 H34 F12 N6 Ni2 O8 P2'
_chemical_formula_weight         773.79
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.994(3)
_cell_length_b                   7.1850(10)
_cell_length_c                   16.806(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      7.81
_cell_volume                     2743.4(7)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al., 1996)'
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0218
_diffrn_reflns_av_sigmaI/netI    .0170
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4099
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  .799
_exptl_absorpt_correction_T_min  .605
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      1.860(10)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3969
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          .0716
_refine_ls_R_factor_gt           .0610
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1249P)^2^+5.9096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1905
_reflns_number_gt                3370
_reflns_number_total             3969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1124.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012508
_cod_database_fobs_code          2012508