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_2005270
_publ_contact_author
;
  Paul Smith
  MS C346
  Los Alamos National Laboratory
  Los Alamos
  NM 87545
  USA
;
_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          '[Cu (C14 H9 N2 O4)2], H2 O'
_chemical_formula_moiety         'C28 H18 Cu N4 O8, H2 O'
_chemical_formula_structural     '(C14 H9 N2 O4)2 Cu, H2 O'
_chemical_formula_sum            'C28 H20 Cu N4 O9'
_chemical_formula_weight         620.02
_chemical_name_systematic
;
 bis (2-carboxyl-9-dihydroxymethyl-1,10-phenanthroline) copper(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                82.10(3)
_cell_angle_beta                 75.06(3)
_cell_angle_gamma                86.06(3)
_cell_formula_units_Z            2
_cell_length_a                   7.793(2)
_cell_length_b                   12.448(2)
_cell_length_c                   13.021(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1208.1(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_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  0.0157
_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            4508
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.60
_refine_ls_goodness_of_fit_obs   3.60
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2333
_refine_ls_R_factor_obs          0.1053
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.2780
_refine_ls_wR_factor_obs         0.1202
_reflns_number_observed          1517
_reflns_number_total             4169
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            kh1071.cif
_cod_data_source_block           II
_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
;
_cod_original_cell_volume        1208.0(10)
_cod_database_code               2005270