Di-μ-chlorido-1:2κ^2^<i>Cl</i>,2:3κ^2^<i>Cl</i>-tetrachlorido-1κ<i>Cl</i>,2κ^2^<i>Cl</i>,3κ<i>Cl</i>-bis[<i>N</i>,<i>N</i>''-bis(2-furylmethylene)diethylenetriamine]-1κ^3^<i>N</i>,<i>N</i>',<i>N</i>'';3κ^3^<i>N</i>,<i>N</i>',<i>N</i>''-tricopper(II)
Qiang Wang; Da-Qi Wang; Yu-Ying Sun; Acta Crystallographica Section E 63 (2007) m3010–m3010; doi:10.1107/S1600536807056838

data_2216490
_publ_section_title
Di-\m-chlorido-1:2\k^2^<i>Cl</i>,2:3\k^2^<i>Cl</i>-tetrachlorido-1\k<i>Cl</i>,2\k^2^<i>Cl</i>,3\k<i>Cl</i>-bis[<i>N</i>,<i>N</i>''-bis(2-furylmethylene)diethylenetriamine]-1\k^3^<i>N</i>,<i>N</i>',<i>N</i>'';3\k^3^<i>N</i>,<i>N</i>',<i>N</i>''-tricopper(II)
_journal_coeditor_code           HB2633
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3010
_journal_page_last               m3010
_journal_paper_doi               10.1107/S1600536807056838
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu3 Cl6 (C14 H16 N3 O2)2]'
_chemical_formula_moiety         'C28 H32 Cl6 Cu3 N6 O4'
_chemical_formula_sum            'C28 H32 Cl6 Cu3 N6 O4'
_chemical_formula_weight         919.92
_chemical_name_systematic
;
Di-\m-chlorido-1:2\k^2^Cl,2:3\k^2^Cl-tetrachlorido-1\kCl,2\k^2^Cl,3\kCl-
bis[N,N''-bis(2-furylmethylene)diethylenetriamine]-
1\k^3^N,N',N'';3\k^3^N,N',N''-tricopper(II)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 96.048(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9456(15)
_cell_length_b                   7.5287(10)
_cell_length_c                   22.248(2)
_cell_measurement_reflns_used    1576
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.009
_cell_measurement_theta_min      2.858
_cell_volume                     1823.2(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8801
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                1749
_reflns_number_total             3200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2633.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1823.1(4)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2216490
_cod_database_fobs_code          2216490