2,4-Bis{[6-(2,2-dimethylpropyl)-3-ethyl-1,3-benzothiazol-2(3<i>H</i>)-ylidene]methyl}cyclobutenediylium-1,3-diolate
Lawrentz, Ulf; Grahn, Walter; Dix, Ina; Jones, Peter G.; Acta Crystallographica Section C 57 (2001) 126–128; doi:10.1107/S0108270100015626

data_2011715
_publ_section_title
2,4-Bis{[6-(2,2-dimethylpropyl)-3-ethyl-1,3-benzothiazol-2(3<i>H</i>)-ylidene]methyl}cyclobutenediylium-1,3-diolate
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              126
_journal_page_last               128
_journal_paper_doi               10.1107/S0108270100015626
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C34 H40 N2 O2 S2'
_chemical_formula_sum            'C34 H40 N2 O2 S2'
_chemical_formula_weight         572.80
_chemical_melting_point          557
_chemical_name_systematic
;\
2,4-Bis{[6-(2,2-dimethylpropyl)-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]methyl}-\
cyclobutenediylium-1,3-diolate
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 100.129(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4285(14)
_cell_length_b                   14.4182(14)
_cell_length_c                   17.8511(18)
_cell_measurement_reflns_used    6569
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     3149.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scan'
_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  .119
_diffrn_reflns_av_sigmaI/netI    .083
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42373
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .201
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic green'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .08
_refine_diff_density_max         .31
_refine_diff_density_min         -.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .90
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .90
_refine_ls_R_factor_all          .087
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .092
_reflns_number_gt                3919
_reflns_number_total             6437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1026.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
 Properly folding the multi-line value of the _chemical_name_systematic
 data item.

 Antanas Vaitkus,
 2017-04-03

The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011715
_cod_database_fobs_code          2011715