Hexaaquanickel(II) bis[2-carboxylato-2-(isothiouronium-<i>S</i>-ylmethyl)propane-1,3-diyl phosphate] hexahydrate
Guo, Ming-Lin; Wang, Feng-Qin; Zang, Hong-Jun; Acta Crystallographica Section C 64 (2008) m198–m200; doi:10.1107/S0108270108007956

data_2016576
_publ_section_title
;
 Hexaaquanickel(II)
 bis[2-carboxylato-2-(isothiouronium-<i>S</i>-ylmethyl)propane-1,3-diyl
 phosphate] hexahydrate
;
_journal_coeditor_code           AV3143
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m198
_journal_page_last               m200
_journal_paper_doi               10.1107/S0108270108007956
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (H2 O1)6] (C6 H10 N2 O6 P S)2 , 6H2 O'
_chemical_formula_moiety         'H12 Ni O6 2+ , 2C6 H10 N2 O6 P S - , 6H2 O'
_chemical_formula_sum            'C12 H44 N4 Ni O24 P2 S2'
_chemical_formula_weight         813.28
_chemical_name_systematic
;
Hexaaquanickel(II)
bis[2-carboxylato-2-(isothiouronium-<i>S</i>-ylmethyl)propane-1,3-diyl
phosphate] hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.807(3)
_cell_angle_beta                 93.091(3)
_cell_angle_gamma                93.760(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2701(12)
_cell_length_b                   6.4816(12)
_cell_length_c                   19.616(4)
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      3.14
_cell_volume                     789.9(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4055
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0402P)^2^+0.6065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                2482
_reflns_number_total             2789
_reflns_threshold_expression     I>2\s
_cod_data_source_file            av3143.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2016576
_cod_database_fobs_code          2016576