Bis(μ~2~-2-chlorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(2-chlorobenzoato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>:<i>N</i>')copper(II)] dihydrate
Zhang, Zhi-Fang; Acta Crystallographica Section E 67 (2011) m1158–m1159; doi:10.1107/S1600536811029709

data_2231055
_publ_section_title
;
 Bis(\m~2~-2-chlorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(2-chlorobenzoato-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>:<i>N</i>')copper(II)]
 dihydrate
;
_journal_coeditor_code           CV5135
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1158
_journal_page_last               m1159
_journal_paper_doi               10.1107/S1600536811029709
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C7 H4 Cl O2)4 (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C52 H32 Cl4 Cu2 N4 O8, 2(H2 O)'
_chemical_formula_sum            'C52 H36 Cl4 Cu2 N4 O10'
_chemical_formula_weight         1145.75
_chemical_name_systematic
;
Bis(\m~2~-2-chlorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(2-chlorobenzoato-
\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>:<i>N</i>')copper(II)] dihydrate
;
_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                100.90(3)
_cell_angle_beta                 93.92(2)
_cell_angle_gamma                111.62(3)
_cell_formula_units_Z            2
_cell_length_a                   10.434(2)
_cell_length_b                   11.726(2)
_cell_length_c                   22.200(4)
_cell_measurement_reflns_used    3998
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.24
_cell_volume                     2451.0(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12840
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.9136
_exptl_absorpt_correction_T_min  0.8649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0661P)^2^+0.0501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                6410
_reflns_number_total             8587
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5135.cif
_cod_data_source_block           I
_cod_database_code               2231055
_cod_database_fobs_code          2231055