Crystal structure of dimethyl 3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
Greenberg, Fred H.; Nazarenko, Alexander Y.; Acta Crystallographica Section E 72 (2016) 947–950; doi:10.1107/S2056989016009403

data_2241726
_publ_section_title
;
 Crystal structure of dimethyl
 3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
;
_journal_coeditor_code           ZL2665
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              947
_journal_page_last               950
_journal_paper_doi               10.1107/S2056989016009403
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C34 H28 O4'
_chemical_formula_moiety         'C34 H28 O4'
_chemical_formula_sum            'C34 H28 O4'
_chemical_formula_weight         500.56
_chemical_name_common
;
Dimethyl-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.8330(12)
_cell_length_b                   10.8330(12)
_cell_length_c                   39.169(5)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      78.35
_cell_measurement_theta_min      3.38
_cell_volume                     3980.8(8)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>XL</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>XT</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Photon-100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            53613
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.956
_diffrn_reflns_theta_min         3.385
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker,2014/5)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.585
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.146
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.38(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         10773
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0547P)^2^+0.4031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                10345
_reflns_number_total             10773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2665sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3980.8(12)
_cod_database_code               2241726
_cod_database_fobs_code          2241726
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.923
_shelx_hkl_checksum              13041
_shelx_res_checksum              92304