(<i>Z</i>)-3-Diethylamino-6-({2-[(<i>E</i>)-4-(diethylamino)-2-hydroxybenzylideneamino]-4,5-dimethylphenyl}aminomethylidene)cyclohexa-2,4-dienone‒5,5'-bis(diethylamino)-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenol
Kargar, Hadi; Kia, Reza; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 66 (2010) o3110–o3111; doi:10.1107/S1600536810045290

data_2228378
_publ_section_title
;
 (<i>Z</i>)-3-Diethylamino-6-({2-[(<i>E</i>)-4-(diethylamino)-2-hydroxybenzylideneamino]-4,5-dimethylphenyl}aminomethylidene)cyclohexa-2,4-dienone--5,5'-bis(diethylamino)-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenol
;
_journal_coeditor_code           HG2737
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3110
_journal_page_last               o3111
_journal_paper_doi               10.1107/S1600536810045290
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C30 H38 N4 O2'
_chemical_formula_sum            'C30 H38 N4 O2'
_chemical_formula_weight         486.64
_chemical_name_systematic
(<i>Z</i>)-3-Diethylamino-6-({2-[(<i>E</i>)-4-(diethylamino)-2-hydroxybenzylideneamino]-4,5-dimethylphenyl}aminomethylidene)cyclohexa-2,4-dienone--5,5'-bis(diethylamino)-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenol
_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                88.241(6)
_cell_angle_beta                 89.370(7)
_cell_angle_gamma                65.207(6)
_cell_formula_units_Z            4
_cell_length_a                   11.4430(12)
_cell_length_b                   12.0251(12)
_cell_length_c                   22.171(2)
_cell_measurement_reflns_used    2502
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.45
_cell_volume                     2768.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0951
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            44348
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         9655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.2012
_refine_ls_R_factor_gt           0.1061
_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^)+(0.1053P)^2^+5.0339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2746
_refine_ls_wR_factor_ref         0.3202
_reflns_number_gt                4485
_reflns_number_total             9655
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2737.cif
_cod_data_source_block           I
_cod_original_cell_volume        2768.2(5)
_cod_database_code               2228378
_cod_database_fobs_code          2228378