Hexaaquanickel diorotate(1–) dihydrate at 150K
Larry R. Falvello; Daniel Ferrer; Tatiana Soler; Milagros Tomás; Acta Crystallographica Section C 59 (2003) m149–m151; doi:10.1107/S0108270103004773

data_2013312
_publ_section_title
;
 Hexaaquanickel diorotate(1--) dihydrate at 150K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m149
_journal_page_last               m151
_journal_paper_doi               10.1107/S0108270103004773
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (H2 O)6] (C5 H3 N2 O4)2, 2H2 O'
_chemical_formula_moiety         'H12 Ni O6, 2(C5 H3 N2 O4), 2(H2 O)'
_chemical_formula_sum            'C10 H22 N4 Ni O16'
_chemical_formula_weight         513.03
_chemical_name_common
;
Hexaaquanickel diorotate(1-) dihydrate
;
_chemical_name_systematic
;
hexaaquanickel bis(2,4-dihydroxypyrimidine-6-carboxylate) dihydrate
;
_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                 97.932(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7908(10)
_cell_length_b                   12.8626(10)
_cell_length_c                   6.8482(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      10.5
_cell_volume                     941.42(18)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Enraf-Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2326
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        8.0
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.99344
_exptl_absorpt_correction_T_min  0.90624
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Kopfmann & Huber, 1968)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.045P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                1562
_reflns_number_total             2148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ln1162.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013312
_cod_database_fobs_code          2013312