A Hydrated Cobalt(II) Complex of Quinolinic Acid: <i>trans</i>-[Co(C~7~H~4~NO~4~)~2~(H~2~O)~2~]
Okabe, N.; Miura, J.; Shimosaki, A.; Acta Crystallographica Section C 52 (1996) 1610–1612; doi:10.1107/S0108270196002314

data_2005153
_publ_section_title
;
 A Hydrated Cobalt(II) Complex of Quinolinic Acid:
 <i>trans</i>-[Co(C~7~H~4~NO~4~)~2~(H~2~O)~2~]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1610
_journal_page_last               1612
_journal_paper_doi               10.1107/S0108270196002314
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co (C7 H4 N O4)2 (H2 O1)2]'
_chemical_formula_moiety         'C14 H12 Co1 N2 O10'
_chemical_formula_sum            'C14 H12 Co N2 O10'
_chemical_formula_weight         427.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.297(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3096(8)
_cell_length_b                   7.9319(9)
_cell_length_c                   10.4302(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25
_cell_measurement_theta_min      24.75
_cell_volume                     766.91(12)
_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 AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1995
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.73
_refine_ls_hydrogen_treatment
'H-atom parameters not refined; positions from \D\r maps'
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1604
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1604
_reflns_number_total             1886
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1229.cif
_cod_data_source_block           Coquin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

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        766.90(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H12 Co1 N2 O10'
_cod_database_code               2005153