Chloridotris[μ~2~-2-(dimethylamino)ethanolato]-μ~3~-hydroxido-tri-μ~2~-trifluoroacetato-tetracopper(II) tetrahydrofuran solvate
Hussain, S. Tajammul; Bakar, Shahzad Abu; Mazhar, Mohammad; Zeller, Matthias; Acta Crystallographica Section E 66 (2010) m814–m815; doi:10.1107/S1600536810022877

data_2226432
_publ_section_title
;
 Chloridotris[\m~2~-2-(dimethylamino)ethanolato]-\m~3~-hydroxido-tri-\m~2~-trifluoroacetato-tetracopper(II)
 tetrahydrofuran solvate
;
_journal_coeditor_code           FJ2302
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m814
_journal_page_last               m815
_journal_paper_doi               10.1107/S1600536810022877
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu4 (C2 F3 O2)3 (C4 H10 N O)3 Cl (O H)], C4 H8 O'
_chemical_formula_moiety         'C18 H31 Cl Cu4 F9 N3 O10, C4 H8 O'
_chemical_formula_sum            'C22 H39 Cl Cu4 F9 N3 O11'
_chemical_formula_weight         982.21
_chemical_name_systematic
;
Chloridotris[\m~2~-2-(dimethylamino)ethanolato]-\m~3~-hydroxido-tri-\m~2~-
trifluoroacetato-tetracopper(II) tetrahydrofuran solvate
;
_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                 94.678(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4353(14)
_cell_length_b                   12.1893(12)
_cell_length_c                   35.547(3)
_cell_measurement_reflns_used    1722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.43
_cell_volume                     7097.6(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'<i>Mercury</i> (Macrae <i>et al.</i>,  2008)'
_computing_publication_material
'SHELXTL  (Sheldrick, 2008) and <i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20465
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.58
_diffrn_reflns_theta_min         1.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         10267
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0396P)^2^+12.2423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                7515
_reflns_number_total             10267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2302.cif
_cod_data_source_block           I
_cod_original_cell_volume        7097.7(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226432
_cod_database_fobs_code          2226432