Cobalt(II) and nickel(II) complexes of quinoline-2-carboxylate
Okabe, Nobuo; Muranishi, Yasunori; Acta Crystallographica Section C 59 (2003) m228–m230; doi:10.1107/S0108270103008722

data_2013315
_publ_section_title
;
 Cobalt(II) and nickel(II) complexes of quinoline-2-carboxylate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m228
_journal_page_last               m230
_journal_paper_doi               10.1107/S0108270103008722
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (C10 H6 N O2)2 (H2 O)2], 2C H4 O, 2H2 O'
_chemical_formula_moiety         'C20 H16 N2 Ni O6, 2C H4 O, 2H2 O'
_chemical_formula_sum            'C22 H28 N2 Ni O10'
_chemical_formula_weight         539.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.74(2)
_cell_angle_beta                 74.390(10)
_cell_angle_gamma                70.66(2)
_cell_formula_units_Z            1
_cell_length_a                   7.127(2)
_cell_length_b                   8.909(3)
_cell_length_c                   10.769(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.9
_cell_volume                     613.9(3)
_computing_cell_refinement
'MSC/AFC MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction        'TEXSAN (Molecular Structure & Rigaku, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97 (Altomare et al., 1999) and DIRDIF94 (Beurskens et al., 1994)'
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3003
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        5.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             282.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.62
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2823
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          -0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0624P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                2234
_reflns_number_total             2823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1166.cif
_cod_data_source_block           II
_cod_database_code               2013315