<i>N</i>,<i>N</i>'-Bis(4-hydroxyphenyl)pyridine-2,6-dicarboxamide dimethylformamide monosolvate
Waris, Ghulam; Siddiqi, Humaira Masood; Flörke, Ulrich; Hussain, Rizwan; Butt, M. Saeed; Acta Crystallographica Section E 69 (2013) o991–; doi:10.1107/S1600536813013810

data_2237775
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(4-hydroxyphenyl)pyridine-2,6-dicarboxamide
 dimethylformamide monosolvate
;
_journal_coeditor_code           BT6908
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o991
_journal_paper_doi               10.1107/S1600536813013810
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H15 N3 O4, C3 H7 N O'
_chemical_formula_moiety         'C19 H15 N3 O4, C3 H7 N O'
_chemical_formula_sum            'C22 H22 N4 O5'
_chemical_formula_weight         422.44
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(4-hydroxyphenyl)pyridine-2,6-dicarboxamide
dimethylformamide monosolvate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_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                   16.8124(12)
_cell_length_b                   10.9545(8)
_cell_length_c                   10.9331(7)
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.22
_cell_volume                     2013.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18386
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_correction_T_min  0.9541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2536
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.4544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                2434
_reflns_number_total             2536
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt6908.cif
_cod_data_source_block           I
_cod_database_code               2237775
_cod_database_fobs_code          2237775