Aquabis(2,4-dichlorophenoxyacetato)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)
Liu, Ji-Wei; Zhu, Bin; Tian, Ye; Gu, Chang-Sheng; Acta Crystallographica Section E 62 (2006) m2030–m2032; doi:10.1107/S1600536806029163

data_2210238
_publ_section_title
Aquabis(2,4-dichlorophenoxyacetato)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
_journal_coeditor_code           GK2021
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2030
_journal_page_last               m2032
_journal_paper_doi               10.1107/S1600536806029163
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C8 H5 Cl2 O3)2 (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C28 H20 Cl4 Cu N2 O7'
_chemical_formula_sum            'C28 H20 Cl4 Cu N2 O7'
_chemical_formula_weight         701.80
_chemical_name_systematic
;
Aquabis(2,4-dichlorophenoxyacetato)(1,10-phenanthroline-\k^2^N,N')copper(II)
;
_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
_cell_angle_alpha                111.07(3)
_cell_angle_beta                 95.34(3)
_cell_angle_gamma                103.22(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6317(17)
_cell_length_b                   12.595(3)
_cell_length_c                   14.491(3)
_cell_measurement_reflns_used    10680
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.07
_cell_volume                     1404.2(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13741
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0461P)^2^+0.9049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                4744
_reflns_number_total             6345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P  -1'
_cod_database_code               2210238
_cod_database_fobs_code          2210238