Bis[<i>N</i>,<i>N</i>'-bis(2,4,6-trimethylphenyl)-1,2-ethanediylidenediamine]copper(I) tetrafluoroborate
Caroline L. Foster; Colin A. Kilner; Mark Thornton-Pett; Malcolm A. Halcrow; Acta Crystallographica Section C 56 (2000) 319–320; doi:10.1107/S0108270199015863

data_2010702
_publ_section_title
;Bis[<i>N</i>,<i>N</i>'-bis(2,4,6-trimethylphenyl)-1,2-ethanediylidenediamine]copper(I)
 tetrafluoroborate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              319
_journal_page_last               320
_journal_paper_doi               10.1107/S0108270199015863
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C20 H24 N2)2]BF4'
_chemical_formula_moiety         'C40 H48 Cu N4 + , B F4 - '
_chemical_formula_sum            'C40 H48 B Cu F4 N4'
_chemical_formula_weight         735.17
_chemical_name_systematic
;
Bis-[N,N'-{2,4,6-trimethylphenyl}-1,2-ethanediylidenediamine]copper(I)
tetrafluoroborate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1107(2)
_cell_length_b                   15.5953(2)
_cell_length_c                   16.6469(2)
_cell_measurement_reflns_used    50861
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.0
_cell_volume                     3663.33(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       'Area detector scans (see text)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0518
_diffrn_reflns_av_sigmaI/netI    .0288
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50861
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    .651
_exptl_absorpt_correction_T_max  .8439
_exptl_absorpt_correction_T_min  .7808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square prism'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .27
_refine_diff_density_max         .195
_refine_diff_density_min         -.362
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.013(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7500
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          .0317
_refine_ls_R_factor_gt           .0290
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0385P)^2^+1.2582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0732
_reflns_number_gt                7151
_reflns_number_total             7500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1389.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2010702
_cod_database_fobs_code          2010702