Bisaquabis(8-hydroxyquinolinato-<i>N</i>,<i>O</i>)copper(II)
Okabe, Nobuo; Saishu, Hiroko; Acta Crystallographica Section E 57 (2001) m251–m252; doi:10.1107/S1600536801008297

data_2200318
_publ_section_title
;
 Bisaquabis(8-hydroxyquinolinato-<i>N</i>,<i>O</i>)copper(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m251
_journal_page_last               m252
_journal_paper_doi               10.1107/S1600536801008297
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C9 H6 N1 O1)2 (H 2O)2]'
_chemical_formula_moiety         'C18 H16 Cu N2 O4'
_chemical_formula_sum            'C18 H16 Cu N2 O4'
_chemical_formula_weight         387.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.39(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.425(3)
_cell_length_b                   5.542(3)
_cell_length_c                   12.950(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     786.6(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, Rigaku Corporation, 1999a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation and Rigaku Corporation, 1999b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Scheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  .011
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2094
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4
_diffrn_standards_decay_%        .09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  .654
_exptl_absorpt_correction_T_min  .512
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             398.0
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .30
_refine_diff_density_max         .65
_refine_diff_density_min         -.64
_refine_ls_extinction_coef       .0000
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .914
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1516
_refine_ls_R_factor_gt           .0327
_refine_ls_shift/su_max          .0000
_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         .1109
_reflns_number_gt                1516
_reflns_number_total             1813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6078.cif
_cod_data_source_block           I
_cod_original_cell_volume        786.7(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2200318
_cod_database_fobs_code          2200318