Diacetonitrile[<i>N</i>,<i>N</i>'-bis(3,4,5-trimethoxybenzylidene)ethylenediamine]copper(I) perchlorate
Aliakbar Dehno Khalaji; Korbanjhon Brad; Yan Zhang; Acta Crystallographica Section E 64 (2008) m189–m189; doi:10.1107/S1600536807065919

data_2216932
_publ_section_title
;Diacetonitrile[<i>N</i>,<i>N</i>'-bis(3,4,5-trimethoxybenzylidene)ethylenediamine]copper(I)
 perchlorate
;
_journal_coeditor_code           BT2614
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m189
_journal_page_last               m189
_journal_paper_doi               10.1107/S1600536807065919
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C2 H3 N)2 (C22 H28 N2 O6)] Cl O4'
_chemical_formula_moiety         'C26 H34 Cu N4 O6, Cl O4'
_chemical_formula_sum            'C26 H34 Cl Cu N4 O10'
_chemical_formula_weight         661.56
_chemical_name_systematic
;
Diacetonitrile[N,N'-bis(3,4,5-trimethoxybenzylidene)ethylenediamine]copper(I)
perchlorate
;
_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
_cell_angle_alpha                80.537(4)
_cell_angle_beta                 71.677(4)
_cell_angle_gamma                68.285(4)
_cell_formula_units_Z            2
_cell_length_a                   9.869(2)
_cell_length_b                   11.903(3)
_cell_length_c                   14.904(3)
_cell_measurement_reflns_used    2161
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.28
_cell_volume                     1541.8(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8034
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0591P)^2^+1.2218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                3408
_reflns_number_total             5414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2614.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        1541.9(6)
_cod_database_code               2216932
_cod_database_fobs_code          2216932