Crystal structure of triaqua(4-hydroxypyridine-2,6-dicarboxylato-N,O,O')cobalt(II) — ethanol — water (1:0.25:1), Co(H2O)3(C7H3NO5) · 0.25C2H5OH · H2O
Jian-Ping Zou; Qiang Peng; Zhi-Min Huang; Qiu-Ju Xing; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 315–; doi:

data_8102682
_publ_section_title
;
 Crystal structure of
 triaqua(4-hydroxypyridine-2,6-dicarboxylato-N,O,O')cobalt(II) ---
 ethanol --- water (1:0.25:1), Co(H2O)3(C7H3NO5) &#x00B7; 0.25C2H5OH
 &#x00B7; H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              315
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C7.50 H12.50 Co N O9.25'
_chemical_formula_sum            'C7.5 H12.5 Co N O9.25'
_chemical_formula_weight         323.61
_chemical_name_systematic
; 
triaqua-(4-hydroxypyridine-2,6-dicarboxy-N,O,O')-
cobalt(II) -- ethanol -- water (1:0.25:1), 
[Co(C~7~H~3~NO~5~)(H~2~O)~3~].0.25(C~2~H~5~OH).(H~2~O)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5956(10)
_cell_length_b                   7.0542(5)
_cell_length_c                   22.5702(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2322.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8310
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.7820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.504
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                1926
_reflns_number_total             2058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2945.cff
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C7.50 H12.50 Co N O9.25'
_cod_database_code               8102682