Piperazinium tetraaquadi-μ-citrato-dinickelate(II)
Song, Hai-Yan; Huang, Chang-Cang; Luo, Jian-Hai; Huang, Xi-He; Liu, Dong-Sheng; Acta Crystallographica Section E 63 (2007) m1552–m1553; doi:10.1107/S1600536807020569

data_2213947
_publ_section_title
;
 Piperazinium tetraaquadi-\m-citrato-dinickelate(II)
;
_journal_coeditor_code           RZ2135
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1552
_journal_page_last               m1553
_journal_paper_doi               10.1107/S1600536807020569
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C4 H12 N2) [Ni2 (C6 H5 O7)2 (H2 O)4]'
_chemical_formula_moiety         'C4 H12 N2 2+, C12 H18 Ni2 O18 2-'
_chemical_formula_sum            'C16 H30 N2 Ni2 O18'
_chemical_formula_weight         655.80
_chemical_name_systematic
;
Piperazinium tetraaquabis(\m~2~-citrato)dinickelate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.342(3)
_cell_length_b                   6.7054(13)
_cell_length_c                   13.613(3)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.04
_cell_volume                     1165.1(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       Oscillation
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10894
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(RAPID-AUTO; Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0285
_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^)+(0.033P)^2^+0.5209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                2462
_reflns_number_total             2677
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2135.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213947
_cod_database_fobs_code          2213947