2-Carboxy-9-dihydroxymethyl-1,10-phenanthroline Complexes of Cobalt(II) and Copper(II)
Sabel, D. M.; Thompson, J. A.; Butcher, R.; Smith, P. H.; Acta Crystallographica Section C 52 (1996) 1950–1954; doi:10.1107/S010827019600443X

data_2005271
_publ_section_title
;
 2-Carboxy-9-dihydroxymethyl-1,10-phenanthroline Complexes of
 Cobalt(II) and Copper(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1950
_journal_page_last               1954
_journal_paper_doi               10.1107/S010827019600443X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co1 (C14 H9 N2 O4)2], H2 O'
_chemical_formula_moiety         'C28 H18 Co1 N4 O8, H2 O'
_chemical_formula_structural     '(C14 H9 N2 O4)2 Co, H2 O'
_chemical_formula_sum            'C28 H20 Co N4 O9'
_chemical_formula_weight         615.41
_chemical_name_systematic
;
 bis(2-carboxyl-9-dihydroxymethyl-1,10-phenanthroline) cobalt(II) hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                83.24(3)
_cell_angle_beta                 75.71(3)
_cell_angle_gamma                86.45(3)
_cell_formula_units_Z            2
_cell_length_a                   7.778(2)
_cell_length_b                   12.219(2)
_cell_length_c                   12.930(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1181.9(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w 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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4478
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.9007
_exptl_absorpt_correction_T_min  0.8583
_exptl_absorpt_correction_type   'empirical, \y-scan (Sheldrick, 1990)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         '1.250 (in the area of the diol dissorder)'
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.14
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_obs          0.0644
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma w = 1/[\s^2^(F)+0.0043(F)^2^]'
_refine_ls_wR_factor_all         0.1056
_refine_ls_wR_factor_obs         0.0868
_reflns_number_observed          2368
_reflns_number_total             4145
_reflns_observed_criterion       >4sigma(F)
_cod_data_source_file            kh1071.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-05

 Marking atoms 'O91A', 'O92A' and 'O91C', 'O92C' as belonging to disorder
 groups '1' and '2' after consulting the original publication.

 Antanas Vaitkus,
 2017-09-05

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        1182.0(10)
_cod_database_code               2005271