The cocrystal 2-hydroxy-4-methyl-<i>N</i>-propanoylbenzohydrazide–2-hydroxy-<i>N</i>-(2-hydroxy-4-methylbenzoyl)-6-methylbenzohydrazide (2/1)
Feng, Hai-Mei; Wang, Xin; Lei, Ke-Wei; Acta Crystallographica Section E 64 (2008) o2144–; doi:10.1107/S1600536808033515

data_2219782
_publ_section_title
;The cocrystal
 2-hydroxy-4-methyl-<i>N</i>-propanoylbenzohydrazide--2-hydroxy-<i>N</i>-(2-hydroxy-4-methylbenzoyl)-6-methylbenzohydrazide
 (2/1)
;
_journal_coeditor_code           BT2793
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2144
_journal_paper_doi               10.1107/S1600536808033515
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2C11 H14 N2 O3 , C16 H16 N2 O4'
_chemical_formula_moiety         '2C11 H14 N2 O3 , C16 H16 N2 O4'
_chemical_formula_sum            'C38 H44 N6 O10'
_chemical_formula_weight         744.79
_chemical_melting_point_gt       488
_chemical_melting_point_lt       496
_chemical_name_systematic
;
2-hydroxy-4-methyl-<i>N</i>-propanoylbenzohydrazide--
2-hydroxy-<i>N</i>-(2-hydroxy-4-methylbenzoyl)-6-methylbenzohydrazide (2/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                109.522(3)
_cell_angle_beta                 93.6080(10)
_cell_angle_gamma                104.448(4)
_cell_formula_units_Z            1
_cell_length_a                   6.5778(10)
_cell_length_b                   10.7618(17)
_cell_length_c                   13.936(2)
_cell_measurement_reflns_used    6530
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      0.997
_cell_volume                     888.8(2)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5076
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         0.973
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0665P)^2^+0.5716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                1865
_reflns_number_total             4125
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2793.cif
_cod_data_source_block           I
_cod_database_code               2219782
_cod_database_fobs_code          2219782