[μ-10,22-Dichloro-3,6-bis(2-furylmethyl)-3,6,14,18-tetraazatricyclo[18.3.1.1^8,12^]pentacosa-1(23),8,10,12(25),13,18,20(24),21-octaene-24,25-diolato-κ^8^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^24^,<i>O</i>^25^:<i>N</i>^14^,<i>N</i>^18^,<i>O</i>^24^:<i>O</i>^25^]bis[chloridocopper(II)] acetonitrile solvate
Chen, Chen; Cheng, Yu; Liu, Pan; Zhou, Hong; Pan, Zhi-Quan; Acta Crystallographica Section E 65 (2009) m162–; doi:10.1107/S1600536809000166

data_2220837
_publ_section_title
;[\m-10,22-Dichloro-3,6-bis(2-furylmethyl)-3,6,14,18-tetraazatricyclo[18.3.1.1^8,12^]pentacosa-1(23),8,10,12(25),13,18,20(24),21-octaene-24,25-diolato-\k^8^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^24^,<i>O</i>^25^:<i>N</i>^14^,<i>N</i>^18^,<i>O</i>^24^:<i>O</i>^25^]bis[chloridocopper(II)]
 acetonitrile solvate
;
_journal_coeditor_code           HY2178
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m162
_journal_paper_doi               10.1107/S1600536809000166
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C31 H30 Cl2 N4 O4) Cl2], C2 H3 N'
_chemical_formula_moiety         'C31 H30 Cl4 Cu2 N4 O4, C2 H3 N'
_chemical_formula_sum            'C33 H33 Cl4 Cu2 N5 O4'
_chemical_formula_weight         832.52
_chemical_name_systematic
;
[\m-10,22-Dichloro-3,6-bis(2-furylmethyl)-3,6,14,18-
tetraazatricyclo[18.3.1.1^8,12^]pentacosa-1(23),8,10,12(25),13,18,20(24),21-
octaene-24,25-diolato-
\k^8^N^3^,N^6^,O^24^,O^25^:N^14^,N^18^,O^24^:O^25^]bis[chloridocopper(II)]
acetonitrile solvate
;
_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                112.039(3)
_cell_angle_beta                 100.290(4)
_cell_angle_gamma                98.259(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4439(19)
_cell_length_b                   13.083(4)
_cell_length_c                   14.319(3)
_cell_measurement_reflns_used    2324
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.24
_cell_volume                     1736.1(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9923
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0544
_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^+0.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                4514
_reflns_number_total             6662
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2178.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1736.2(7)
_cod_database_code               2220837
_cod_database_fobs_code          2220837