Butadiene dyes based on 3-(dicyanomethylidene)indan-1-one and 1,3-bis(dicyanomethylidene)indane: Synthesis, characterization and solvatochromic behaviour
Francos, Javier; García-Garrido, Sergio E; Borge, Javier; Suárez, Francisco J; Cadierno, Victorio; RSC Adv.  (2016) –; doi:10.1039/C5RA27005G

data_7223873
_publ_section_title
;
 Butadiene dyes based on 3-(dicyanomethylidene)indan-1-one and
 1,3-bis(dicyanomethylidene)indane: Synthesis, characterization and
 solvatochromic behaviour
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA27005G
_journal_year                    2016
_chemical_formula_moiety         'C29 H20 N2 O'
_chemical_formula_sum            'C29 H20 N2 O'
_chemical_formula_weight         412.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-15 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                114.884(8)
_cell_angle_beta                 102.785(7)
_cell_angle_gamma                95.489(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0687(6)
_cell_length_b                   10.7492(7)
_cell_length_c                   12.4376(13)
_cell_measurement_reflns_used    4768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5987
_cell_measurement_theta_min      4.0800
_cell_volume                     1047.90(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7818
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         73.683
_diffrn_reflns_theta_min         4.094
_diffrn_source                   'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       needle
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0512
_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^)+(0.1096P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3175
_reflns_number_total             3953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra27005g2.cif
_cod_data_source_block           4d
_cod_original_cell_volume        1047.90(16)
_cod_database_code               7223873
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              27961