2,2'-(Biphenyl-4,4'-diyldioxy)diacetic acid <i>N</i>,<i>N</i>-dimethylformamide solvate
Cao, Yu-Juan; Acta Crystallographica Section E 65 (2009) o1851–; doi:10.1107/S1600536809025914

data_2222946
_publ_section_title
;
 2,2'-(Biphenyl-4,4'-diyldioxy)diacetic acid
 <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_coeditor_code           ZL2216
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1851
_journal_paper_doi               10.1107/S1600536809025914
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H14 O6, C3 H7 N O'
_chemical_formula_moiety         'C16 H14 O6, C3 H7 N O'
_chemical_formula_sum            'C19 H21 N O7'
_chemical_formula_weight         375.37
_chemical_melting_point_gt       524.9
_chemical_melting_point_lt       525.8
_chemical_name_systematic
;2,2'-(Biphenyl-4,4'-diyldioxy)diacetic acid
 <i>N</i>,<i>N</i>-dimethylformamide
solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7471(15)
_cell_length_b                   8.1758(16)
_cell_length_c                   28.625(6)
_cell_measurement_reflns_used    3913
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      1.42
_cell_volume                     1813.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9412
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+0.2914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                1778
_reflns_number_total             2079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2216.cif
_cod_data_source_block           I
_cod_database_code               2222946
_cod_database_fobs_code          2222946