Diaquabis(perchlorato)(1,10-phenanthroline)copper(II)
Kaabi, Kamel; El Glaoui, Meher; Zeller, Matthias; Ben Nasr, Cherif; Acta Crystallographica Section E 66 (2010) m1145–m1146; doi:10.1107/S160053681003312X

data_2228064
_publ_section_title
;
 Diaquabis(perchlorato)(1,10-phenanthroline)copper(II)
;
_journal_coeditor_code           WM2390
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1145
_journal_page_last               m1146
_journal_paper_doi               10.1107/S160053681003312X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (Cl O4)2 (C12 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C12 H12 Cu N2 O2, 2(Cl O4)'
_chemical_formula_sum            'C12 H12 Cl2 Cu N2 O10'
_chemical_formula_weight         478.68
_chemical_name_systematic
;
Diaquabis(perchlorato)(1,10-phenanthroline)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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.5670(10)
_cell_angle_beta                 75.227(2)
_cell_angle_gamma                79.801(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7882(10)
_cell_length_b                   10.4226(14)
_cell_length_c                   10.8065(14)
_cell_measurement_reflns_used    6809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      2.54
_cell_volume                     818.50(19)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17211
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.31
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.4561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                4647
_reflns_number_total             4872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2390.cif
_cod_data_source_block           I
_cod_database_code               2228064
_cod_database_fobs_code          2228064