2,2'-[1,1'-(Propane-2,2-diyldiimino)diethylidene]diphenol
Şahin, Ertan; Bilgiç, Rauf; Kenar, Adnan; Atakol, Orhan; Acta Crystallographica Section E 63 (2007) o3770–o3770; doi:10.1107/S1600536807039153

data_2215166
_publ_section_title
;
 2,2'-[1,1'-(Propane-2,2-diyldiimino)diethylidene]diphenol
;
_journal_coeditor_code           HK2308
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3770
_journal_page_last               o3770
_journal_paper_doi               10.1107/S1600536807039153
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H30 N2 O2'
_chemical_formula_moiety         'C21 H30 N2 O2'
_chemical_formula_sum            'C21 H30 N2 O2'
_chemical_formula_weight         342.47
_chemical_name_systematic
;
2,2'-[1,1'-(Propane-2,2-diyldiimino)diethylidene]diphenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.753(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.4232(3)
_cell_length_b                   10.1303(3)
_cell_length_c                   18.4399(4)
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.4925
_cell_measurement_theta_min      2.3193
_cell_volume                     2032.26(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57575
_diffrn_reflns_theta_full        30.86
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.153
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.1285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                3287
_reflns_number_total             6244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2308.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215166
_cod_database_fobs_code          2215166