<i>trans</i>-Diaquabis(quinoline-2-carboxylato-<i>N</i>,<i>O</i>)nickel(II)–water–ethanol (1/2/2)
Odoko, Mamiko; Muranishi, Yasunori; Okabe, Nobuo; Acta Crystallographica Section E 57 (2001) m267–m269; doi:10.1107/S1600536801009138

data_2200411
_publ_section_title
;<i>trans</i>-Diaquabis(quinoline-2-carboxylato-<i>N</i>,<i>O</i>)nickel(II)--water--ethanol
 (1/2/2)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m267
_journal_page_last               m269
_journal_paper_doi               10.1107/S1600536801009138
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C10 H6 N O2)2 (H2 O1)2], 2C2 H6 O, 2H2 O'
_chemical_formula_moiety         'C20 H16 N2 Ni O6, 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C24 H32 N2 Ni O10'
_chemical_formula_weight         567.21
_chemical_melting_point          429.15
_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                106.250(10)
_cell_angle_beta                 107.399(9)
_cell_angle_gamma                78.470(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9780(10)
_cell_length_b                   11.073(2)
_cell_length_c                   7.2349(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     653.60(16)
_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, 1999)'
_computing_molecular_graphics    'ORTEPII (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  .008
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3199
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.13
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .800
_exptl_absorpt_correction_T_max  .923
_exptl_absorpt_correction_T_min  .822
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             298.00
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .80
_refine_diff_density_min         -.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2838
_refine_ls_R_factor_gt           .0333
_refine_ls_shift/su_max          -.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1183
_reflns_number_gt                2838
_reflns_number_total             3010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6071.cif
_cod_data_source_block           I
_cod_original_cell_volume        653.60(10)
_cod_database_code               2200411