Disodium calcium dinickel(II) bis[diphosphate(V)] decahydrate
Cui, Yun-Cheng; Zhao, Yan-Hui; Acta Crystallographica Section E 67 (2011) i13–i14; doi:10.1107/S160053681100016X

data_2229216
_publ_section_title
;
 Disodium calcium dinickel(II) bis[diphosphate(V)] decahydrate
;
_journal_coeditor_code           SI2322
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i13
_journal_page_last               i14
_journal_paper_doi               10.1107/S160053681100016X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Na2 Ca Ni2 (P2 O7)2 (H2 O)10'
_chemical_formula_sum            'Ca H20 Na2 Ni2 O24 P4'
_chemical_formula_weight         731.48
_chemical_name_systematic
;
Disodium calcium dinickel(II) bis[diphosphate(V)] decahydrate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9340(11)
_cell_length_b                   32.774(4)
_cell_length_c                   10.9860(11)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      1.82
_cell_volume                     4296.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5540
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    2.438
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.294
_refine_ls_abs_structure_details 'Flack (1983), 974 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.011(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                1999
_reflns_number_total             2085
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2322.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      F_d_d_2
_cod_original_formula_sum        'H20 Ca Na2 Ni2 O24 P4'
_cod_database_code               2229216
_cod_database_fobs_code          2229216