4,4'-{[1,2-Phenylenebis(methylene)]bis(oxy)}dibenzoic acid dimethylformamide disolvate
Qiu, Zhen-Zhe; Jing, Bi; Li, Qiu-Xia; Zhu, Ai-Xin; Acta Crystallographica Section E 70 (2014) o534–o535; doi:10.1107/S1600536814006795

data_2239333
_publ_section_title
;
 4,4'-{[1,2-Phenylenebis(methylene)]bis(oxy)}dibenzoic acid
 dimethylformamide disolvate
;
_journal_coeditor_code           BG2524
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o534
_journal_page_last               o535
_journal_paper_doi               10.1107/S1600536814006795
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H18 O6, 2C3 H7 N O'
_chemical_formula_moiety         'C22 H18 O6, 2(C3 H7 N O)'
_chemical_formula_sum            'C28 H32 N2 O8'
_chemical_formula_weight         524.56
_chemical_name_systematic
;
4,4'-{[1,2-Phenylenebis(methylene)]bis(oxy)}dibenzoic acid dimethylformamide
disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.568(3)
_cell_length_b                   11.081(2)
_cell_length_c                   19.688(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2714.9(10)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12992
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.178
_refine_ls_extinction_coef       0.0067(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.5159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                2522
_reflns_number_total             3112
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2524sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2715.0(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239333
_cod_database_fobs_code          2239333