Bis(chloroacetato)-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-methanol-κO-bis(2-methylfuro[3,2-<i>c</i>]pyridine-κ<i>N</i>)copper(II)
Mikloš, Dušan; Miklovič, Jozef; Mrázová, Viera; Moncol, Jan; Segľa, Peter; Acta Crystallographica Section E 64 (2008) m610–m611; doi:10.1107/S1600536808008404

data_2218210
_publ_section_title
Bis(chloroacetato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-methanol-\kO-bis(2-methylfuro[3,2-<i>c</i>]pyridine-\k<i>N</i>)copper(II)
_journal_coeditor_code           OM2220
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m610
_journal_page_last               m611
_journal_paper_doi               10.1107/S1600536808008404
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C2 H2 Cl O2)2 (C8 H7 N O)2 (C H4 O)]'
_chemical_formula_moiety         'C21 H22 Cl2 Cu N2 O7'
_chemical_formula_sum            'C21 H22 Cl2 Cu N2 O7'
_chemical_formula_weight         548.86
_chemical_name_systematic
;
Bis(chloroacetato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-methanol-\kO-bis(2-
methylfuro[3,2-<i>c</i>]pyridine-\k<i>N</i>)copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.917(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.860(3)
_cell_length_b                   15.576(3)
_cell_length_c                   15.017(3)
_cell_measurement_reflns_used    4021
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.25
_cell_volume                     4601.1(15)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf--Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16690
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0452P)^2^+8.8488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                3093
_reflns_number_total             4021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2220.cif
_cod_data_source_block           I
_cod_original_cell_volume        4600.9(15)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218210
_cod_database_fobs_code          2218210