1,3,3-Trimethyl-5-styryl-2-[(1,3,3-trimethyl-5-styryl-2-indolinylidene)methyl]-3<i>H</i>-indolinium Picrate: an Extended Trichromophoric System
Johannes, Hans-Hermann; Grahn, Walter; Dix, Ina; Jones, Peter G.; Acta Crystallographica Section C 53 (1997) 1363–1366; doi:10.1107/S0108270197007609

data_2006492
_publ_section_title
;1,3,3-Trimethyl-5-styryl-2-[(1,3,3-trimethyl-5-styryl-2-indolinylidene)methyl]-3<i>H</i>-indolinium
 Picrate: an Extended Trichromophoric System
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1363
_journal_page_last               1366
_journal_paper_doi               10.1107/S0108270197007609
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C39 H39 N2 1+, C6 H2 N3 O7 1-'
_chemical_formula_sum            'C45 H41 N5 O7'
_chemical_formula_weight         763.83
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                99.72(4)
_cell_angle_beta                 100.14(4)
_cell_angle_gamma                109.04(3)
_cell_formula_units_Z            2
_cell_length_a                   11.697(6)
_cell_length_b                   12.788(7)
_cell_length_c                   14.138(7)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.0
_cell_volume                     1908.8(18)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       '\w/\q 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  0.050
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8626
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    'H atoms: methyls rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6676
_refine_ls_number_restraints     526
_refine_ls_restrained_S_all      1.002
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.158
_refine_ls_R_factor_obs          .071
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0272P)^2^+1.2459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.145
_refine_ls_wR_factor_obs         .110
_reflns_number_observed          3515
_reflns_number_total             6676
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1339.cif
_cod_data_source_block           jobst
_cod_depositor_comments
;
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 (21 time).

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 (21
time).

'_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 (18 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1908.9(17)
_cod_database_code               2006492