Effects of alkyl chain substitution on the crystal structure of benzothiazole-derived squarylium dyes
Ueji, Kan; Ichimura, Shuhei; Tamaki, Yoshinori; Miyamura, Kazuo; CrystEngComm 16 (2014) 10139–; doi:10.1039/C4CE01571A

data_7218125
_publ_section_title
;
 Effects of alkyl chain substitution on the crystal structure of
 benzothiazole-derived squarylium dyes
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              10139
_journal_paper_doi               10.1039/C4CE01571A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C52 H76 N2 O2 S2'
_chemical_formula_sum            'C52 H76 N2 O2 S2'
_chemical_formula_weight         825.27
_chemical_name_systematic
;
?
;
_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                89.954(5)
_cell_angle_beta                 89.316(6)
_cell_angle_gamma                66.055(6)
_cell_formula_units_Z            1
_cell_length_a                   7.772(2)
_cell_length_b                   9.476(3)
_cell_length_c                   17.514(5)
_cell_measurement_reflns_used    428
_cell_measurement_temperature    173
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1178.8(6)
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0954
_diffrn_reflns_av_sigmaI/netI    0.2490
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6988
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XPREP; Bruker AXS 2000
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.0801
_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^)+(0.0675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                1874
_reflns_number_total             4961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01571a2.cif
_cod_data_source_block           sq16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7218117--7218126.cif.
;
_cod_original_cell_volume        1178.7(6)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7218125