Two centrosymmetric dinuclear phenanthroline‒copper(II) complexes with 3,5-dichloro-2-hydroxybenzoic acid and 5-chloro-2-hydroxybenzoic acid
Moncol, Ján; Jomová, Klaudia; Porubská, Mária; Acta Crystallographica Section C 68 (2012) m85–m89; doi:10.1107/S0108270112004532

data_2018462
_publ_section_title
;
 Two centrosymmetric dinuclear phenanthroline--copper(II) complexes with
 3,5-dichloro-2-hydroxybenzoic acid and 5-chloro-2-hydroxybenzoic acid
;
_journal_coeditor_code           SF3164
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m85
_journal_page_last               m89
_journal_paper_doi               10.1107/S0108270112004532
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu2 (C7 H3 Cl O3)2 (C12 H8 N2)2 (C7 H5 Cl O3)2], C2 H6 O'
_chemical_formula_moiety         '(C52 H32 Cl4 Cu2 N4 O12), (C2 H6 O)'
_chemical_formula_sum            'C54 H38 Cl4 Cu2 N4 O13'
_chemical_formula_weight         1219.78
_chemical_name_systematic
;bis(\m-5-chloro-2-oxidobenzoato)-
\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^;
\k^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^-
bis[(5-chloro-2-hydroxybenzoic acid-\k<i>O</i>^1^)(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
ethanol monosolvate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.456(2)
_cell_angle_beta                 77.056(2)
_cell_angle_gamma                83.897(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9153(2)
_cell_length_b                   11.1877(3)
_cell_length_c                   15.0623(3)
_cell_measurement_reflns_used    18236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      4.08
_cell_volume                     1238.39(5)
_computing_cell_refinement       'CrysAlis RED (Agilent, 2011)'
_computing_data_collection       'CrysAlis CCD (Agilent, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2011)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4340
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Gemini R CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20410
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED (Agilent, 2011)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                4055
_reflns_number_total             5017
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            sf3164.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2018462
_cod_database_fobs_code          2018462