Bis[(1-ammonioethane-1,1-diyl)diphosphonato-κ^2^<i>O</i>,<i>O</i>']diaquanickel(II) nonahydrate
Bon, Vladimir V.; Dudko, Anatolij V.; Kozachkova, Alexandra N.; Pekhnyo, Vasily I.; Tsaryk, Natalia V.; Acta Crystallographica Section E 66 (2010) m591–m592; doi:10.1107/S160053681001531X

data_2225828
_publ_section_title
;
 Bis[(1-ammonioethane-1,1-diyl)diphosphonato-\k^2^<i>O</i>,<i>O</i>']diaquanickel(II)
 nonahydrate
;
_journal_coeditor_code           EZ2208
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m591
_journal_page_last               m592
_journal_paper_doi               10.1107/S160053681001531X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C2 H8 N1 O6 P2)2 (H2 O)2], 9H2 O'
_chemical_formula_moiety         'C4 H20 N2 Ni O14 P4, 9(H2 O)'
_chemical_formula_sum            'C4 H38 N2 Ni O23 P4'
_chemical_formula_weight         664.95
_chemical_name_systematic
;
Bis[(1-ammonioethane-1,1-diyl)diphosphonato-
\k^2^<i>O</i>,<i>O</i>']diaquanickel(II) nonahydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1689(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1408(3)
_cell_length_b                   13.1972(3)
_cell_length_c                   12.9344(3)
_cell_measurement_reflns_used    9144
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.25
_cell_volume                     2482.27(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker 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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48425
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.7781
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0345P)^2^+1.5506P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                5333
_reflns_number_total             6235
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2208.cif
_cod_data_source_block           I
_cod_original_cell_volume        2482.27(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225828
_cod_database_fobs_code          2225828