<i>trans</i>-Diaquabis(quinoline-2-carboxylato-<i>N</i>,<i>O</i>)cobalt(II)–water–ethanol (1/2/2)
Okabe, Nobuo; Makino, Tomomi; Acta Crystallographica Section C 55 (1999) 300–302; doi:10.1107/S0108270198013584

data_2008237
_publ_section_title
;<i>trans</i>-Diaquabis(quinoline-2-carboxylato-<i>N</i>,<i>O</i>)cobalt(II)--water--ethanol
 (1/2/2)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              300
_journal_page_last               302
_journal_paper_doi               10.1107/S0108270198013584
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Co (C10 H6 N1 O2)2 (H2 O1)2], 2H2 O1, 2C2 H6 O1'
_chemical_formula_moiety         ' [Co(C10H6NO2)~2~(H2O)~2~](H2O)~2~(C2H5OH)~2~'
_chemical_formula_sum            'C24 H32 Co N2 O10'
_chemical_formula_weight         567.452
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                106.23(2)
_cell_angle_beta                 108.02(2)
_cell_angle_gamma                78.09(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0270(10)
_cell_length_b                   11.095(3)
_cell_length_c                   7.275(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      21.1
_cell_volume                     659.5(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELXS86 (Sheldrick, 1985) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3226
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -1.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.500
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2521
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.097
_reflns_number_observed          2521
_reflns_number_total             3035
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            da1034.cif
_cod_data_source_block           da1034
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        659.5(2)
_cod_original_formula_sum        'C24 H32 N2 O10 Co'
_cod_database_code               2008237