The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.
Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M; Physical chemistry chemical physics : PCCP 15 (2013) 13013–13023; doi:10.1039/c3cp51957k

data_7211301
_publ_section_title
;
 The effect of the molecular structures of dicyanomethylene compounds on
 their supramolecular assembly, photophysical and electrochemical
 properties.
;
_journal_issue                   31
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              13013
_journal_page_last               13023
_journal_paper_doi               10.1039/c3cp51957k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C24 H18 N4 O3'
_chemical_formula_sum            'C24 H18 N4 O3'
_chemical_formula_weight         410.42
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-10-24T21:16:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 110.163(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   27.6303(10)
_cell_length_b                   4.10757(17)
_cell_length_c                   19.1097(6)
_cell_measurement_reflns_used    12217
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.5071
_cell_measurement_theta_min      2.461
_cell_volume                     2035.91(13)
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0382602
_diffrn_orient_matrix_UB_12      -0.0909093
_diffrn_orient_matrix_UB_13      -0.0394229
_diffrn_orient_matrix_UB_21      -0.0097513
_diffrn_orient_matrix_UB_22      -0.3638661
_diffrn_orient_matrix_UB_23      0.0094983
_diffrn_orient_matrix_UB_31      -0.0443734
_diffrn_orient_matrix_UB_32      0.0016268
_diffrn_orient_matrix_UB_33      -0.0757033
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22251
_diffrn_reflns_theta_full        66.61
_diffrn_reflns_theta_max         66.61
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.89924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       primatic
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2820
_exptl_crystal_size_mid          0.1998
_exptl_crystal_size_min          0.0706
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+0.3677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                3486
_reflns_number_total             3559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp51957k.txt
_cod_data_source_block           dcyme5
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7211301