Bis(<i>N</i>,<i>N</i>'-di-2-furylethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')bis(perchlorato-κ<i>O</i>)copper(II)
Xiao-Hui Wang; Zhi-Quan Pan; Yi-Zhi Li; Hong Zhou; Acta Crystallographica Section E 63 (2007) m1545–m1545; doi:10.1107/S1600536807019885

data_2213386
_publ_section_title
Bis(<i>N</i>,<i>N</i>'-di-2-furylethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')bis(perchlorato-\k<i>O</i>)copper(II)
_journal_coeditor_code           HG2227
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1545
_journal_page_last               m1545
_journal_paper_doi               10.1107/S1600536807019885
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (Cl O4)2 (C12 H16 N2 O2)2]'
_chemical_formula_moiety         'C24 H32 Cl2 Cu N4 O12'
_chemical_formula_sum            'C24 H32 Cl2 Cu N4 O12'
_chemical_formula_weight         702.98
_chemical_name_systematic
Bis(N,N'-di-2-furylethane-1,2-diamine-\k^2^N,N')bis(perchlorato-\kO)copper(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.3710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0062(7)
_cell_length_b                   9.6093(7)
_cell_length_c                   15.1933(11)
_cell_measurement_reflns_used    3385
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.13
_cell_volume                     1421.28(18)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8032
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.748
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2068
_reflns_number_total             2786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2227.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        1421.27(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213386
_cod_database_fobs_code          2213386