(2,2'-Bipyridyl)methanolbis(trichloroacetato)copper(II)
Xu-Yan Ma; Xin-Dian Dong; Yan-Ping Li; Zhi-Gang Zhang; Acta Crystallographica Section E 62 (2006) m3467–m3469; doi:10.1107/S1600536806049105

data_2211530
_publ_section_title
;
 (2,2'-Bipyridyl)methanolbis(trichloroacetato)copper(II)
;
_journal_coeditor_code           NC2025
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3467
_journal_page_last               m3469
_journal_paper_doi               10.1107/S1600536806049105
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C2 Cl3 O2)2 (C10 H8 N2) (C H4 O)]'
_chemical_formula_moiety         'C15 H12 Cl6 Cu N2 O5'
_chemical_formula_sum            'C15 H12 Cl6 Cu N2 O5'
_chemical_formula_weight         576.51
_chemical_name_systematic
;
(2,2'-Bipyridyl)methanolbis(trichloroacetato)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                76.540(3)
_cell_angle_beta                 76.941(3)
_cell_angle_gamma                87.618(4)
_cell_formula_units_Z            2
_cell_length_a                   9.278(3)
_cell_length_b                   9.863(3)
_cell_length_c                   12.356(3)
_cell_measurement_reflns_used    2841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.52
_cell_volume                     1071.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4439
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0584P)^2^+1.0108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3233
_reflns_number_total             3695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2025.cif
_cod_data_source_block           I
_cod_database_code               2211530
_cod_database_fobs_code          2211530