6,6'-Dimethoxy-2,2'-[(<i>E</i>,<i>E</i>')-(2,4,6-trimethyl-1,3-phenylene)bis(nitrilomethanylylidene)]diphenol chloroform monosolvate
Bahron, Hadariah; Bakar, Najihah Abu; Yamin, Bohari M.; Yusof, M. Sukeri M.; Acta Crystallographica Section E 68 (2012) o1176–; doi:10.1107/S1600536812011531

data_2234388
_publ_section_title
;
 6,6'-Dimethoxy-2,2'-[(<i>E</i>,<i>E</i>')-(2,4,6-trimethyl-1,3-phenylene)bis(nitrilomethanylylidene)]diphenol
 chloroform monosolvate
;
_journal_coeditor_code           RZ2720
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1176
_journal_paper_doi               10.1107/S1600536812011531
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H26 N2 O4, C H Cl3'
_chemical_formula_moiety         'C25 H26 N2 O4, C H Cl3'
_chemical_formula_sum            'C26 H27 Cl3 N2 O4'
_chemical_formula_weight         537.85
_chemical_name_systematic
;
6,6'-Dimethoxy-2,2'-[(<i>E</i>,<i>E</i>')-(2,4,6-trimethyl-1,3-
phenylene)bis(nitrilomethanylylidene)]diphenol chloroform monosolvate
;
_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                99.315(4)
_cell_angle_beta                 93.140(4)
_cell_angle_gamma                90.196(4)
_cell_formula_units_Z            2
_cell_length_a                   10.162(2)
_cell_length_b                   10.486(2)
_cell_length_c                   12.640(3)
_cell_measurement_reflns_used    5967
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.97
_cell_volume                     1327.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14608
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_correction_T_min  0.8329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0709P)^2^+0.5420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                3799
_reflns_number_total             4947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2720.cif
_cod_data_source_block           I
_cod_database_code               2234388
_cod_database_fobs_code          2234388