Bis[2-hydroxy-3-(1<i>H</i>-imidazol-4-yl)propionato]nickel(II)
Odoko, Mamiko; Adachi, Yukari; Okabe, Nobuo; Acta Crystallographica Section E 58 (2002) m7–m9; doi:10.1107/S1600536801020335

data_2200917
_publ_section_title
;
 Bis[2-hydroxy-3-(1<i>H</i>-imidazol-4-yl)propionato]nickel(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m7
_journal_page_last               m9
_journal_paper_doi               10.1107/S1600536801020335
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni (C6 H7 N2 O3)2]'
_chemical_formula_moiety         'C12 H14 N4 Ni O6'
_chemical_formula_sum            'C12 H14 N4 Ni O6'
_chemical_formula_weight         368.96
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.631(3)
_cell_length_b                   13.283(3)
_cell_length_c                   5.214(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      24.7
_cell_volume                     736.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1018
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        .46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  .666
_exptl_absorpt_correction_T_min  .621
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            light_blue
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             380.0
_exptl_crystal_size_max          .500
_exptl_crystal_size_mid          .300
_exptl_crystal_size_min          .300
_refine_diff_density_max         .32
_refine_diff_density_min         -.31
_refine_ls_abs_structure_details 'Flack (1983), 1016 Friedel pairs'
_refine_ls_abs_structure_Flack   -.03(3)
_refine_ls_extinction_coef       .0230
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1018
_refine_ls_R_factor_gt           .0194
_refine_ls_shift/su_max          .0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.1736P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0573
_reflns_number_gt                991
_reflns_number_total             1018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6112.cif
_cod_data_source_block           I
_cod_original_cell_volume        736.3(4)
_cod_database_code               2200917
_cod_database_fobs_code          2200917