Bis(2-formylphenyl) benzene-1,2-dicarboxylate
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hawaiz, Farouq E.; Ayoob, Mzgin M.; Hussein, Awaz J.; IUCrData 3 (2018) x180251–; doi:10.1107/S2414314618002511

data_1548986
_publ_section_title
;
 Bis(2-formylphenyl) benzene-1,2-dicarboxylate
;
_journal_coeditor_code           IS4025
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x180251
_journal_paper_doi               10.1107/S2414314618002511
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C22 H14 O6'
_chemical_formula_moiety         'C22 H14 O6'
_chemical_formula_sum            'C22 H14 O6'
_chemical_formula_weight         374.33
_chemical_name_systematic
;
Bis(2-formylphenyl) benzene-1,2-dicarboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                110.6570(10)
_cell_angle_beta                 104.9190(10)
_cell_angle_gamma                90.5160(10)
_cell_formula_units_Z            4
_cell_length_a                   8.1833(2)
_cell_length_b                   15.4412(4)
_cell_length_c                   15.5250(4)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.5216
_cell_measurement_theta_min      3.0774
_cell_volume                     1762.90(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXS2014</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26732
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.586
_diffrn_reflns_theta_min         3.167
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.365
_refine_ls_extinction_coef       0.0039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         26732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0601P)^2^+0.2628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                16950
_reflns_number_total             26732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is4025sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1762.89(8)
_cod_database_code               1548986
_cod_database_fobs_code          1548986
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.938
_shelx_hkl_checksum              47909
_shelx_res_checksum              34350