The crystal structure of (4Z)-2-[(E)-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethyl-3H-indolium-2-yl)methylidene]-3-oxocyclobut-1-en-1-olate, C30H32N2O2
Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Albukhari, Soha M.; Al-Soliemy, Amerah M.; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 949–951; doi:10.1515/ncrs-2019-0165

data_8105901
_publ_section_title
;
 The crystal structure of
 (4Z)-2-[(E)-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethyl-3H-indolium-2-yl)methylidene]-3-oxocyclobut-1-en-1-olate,
 C30H32N2O2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              949
_journal_page_last               951
_journal_paper_doi               10.1515/ncrs-2019-0165
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C30 H32 N2 O2'
_chemical_formula_sum            'C30 H32 N2 O2'
_chemical_formula_weight         452.57
_chemical_name_common
;
(4<i>Z</i>)-2-[(<i>E</i>)-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)
methyl]-4-[(1,3,3-trimethyl-3<i>H</i>-indolium-2-yl)methylidene]
-3-oxocyclobut-1-en-1-olate
;
_chemical_name_systematic
;
(4<i>Z</i>)-2-[(<i>E</i>)-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)
methyl]-4-[(1,3,3-trimethyl-3<i>H</i>-indolium-2-yl)methylidene]
-3-oxocyclobut-1-en-1-olate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.150(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8611(2)
_cell_length_b                   15.8027(3)
_cell_length_c                   16.2473(3)
_cell_measurement_reflns_used    10350
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      76.2760
_cell_measurement_theta_min      3.9293
_cell_volume                     2492.23(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'ORTEP [4] and PLATON [5]'
_computing_structure_refinement  'SHELXL-2016/16 (Sheldrick, 2015)[3]'
_computing_structure_solution    'SHELXL-2016/16 (Sheldrick, 2015)[2]'
_diffrn_ambient_temperature      296(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas, CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28307
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.472
_diffrn_reflns_theta_min         3.933
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5211
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.6495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4340
_reflns_number_total             5211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0165_suppl.cif
_cod_data_source_block           exp_exp103
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105901
_shelx_res_checksum              1813
_shelx_hkl_checksum              83626