Dipotassium tetraaquabis(μ-citrato-κ^4^<i>O</i>:<i>O</i>',<i>O</i>'',<i>O</i>''')nickelate(II) tetrahydrate
Yao, Hua-Gang; Huang, Jia-Na; Deng, Run-Kang; Yao, Zhi-Bang; Acta Crystallographica Section E 69 (2013) m502–m503; doi:10.1107/S1600536813022630

data_2238519
_publ_section_title
;
 Dipotassium
 tetraaquabis(\m-citrato-\k^4^<i>O</i>:<i>O</i>',<i>O</i>'',<i>O</i>''')nickelate(II)
 tetrahydrate
;
_journal_coeditor_code           KP2456
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m502
_journal_page_last               m503
_journal_paper_doi               10.1107/S1600536813022630
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'K2 [Ni2 (C6 H5 O7)2 (H2 O)4] , 4H2 O'
_chemical_formula_moiety         '2(K +), C12 H18 Ni2 O18 2-, 4H2 O'
_chemical_formula_sum            'C12 H26 K2 Ni2 O22'
_chemical_formula_weight         717.94
_chemical_name_systematic
'Dipotassium tetraaquabis(\m-citrato-\k^4^<i>O</i>:<i>O</i>',<i>O</i>'',<i>O</i>''')nickelate(II) tetrahydrate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.616(2)
_cell_length_b                   13.006(3)
_cell_length_c                   9.0513(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1247.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9515
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.4504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                2916
_reflns_number_total             3128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2456.cif
_cod_data_source_block           I
_cod_original_cell_volume        1247.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238519
_cod_database_fobs_code          2238519