Three new co-crystals of hydroquinone: crystal structures and Hirshfeld surface analysis of intermolecular interactions
Clausen, Henrik F.; Chevallier, Marie S.; Spackman, Mark A.; Iversen, Bo B.; New Journal of Chemistry 34 (2010) 193–; doi:10.1039/b9nj00463g

data_7053336
_publ_section_title
;
 Three new co-crystals of hydroquinone: crystal structures and Hirshfeld
 surface analysis of intermolecular interactions
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              193
_journal_paper_doi               10.1039/b9nj00463g
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C4 H9 N O, C6 H6 O2'
_chemical_formula_sum            'C10 H15 N O3'
_chemical_formula_weight         197.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 100.098(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.1325(6)
_cell_length_b                   9.0410(5)
_cell_length_c                   21.0854(11)
_cell_measurement_reflns_used    1500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.92
_cell_volume                     2089.3(2)
_computing_cell_refinement       'Saint+ (Bruker, 2004)'
_computing_data_collection       'ApexII (Bruker, 2004)'
_computing_data_reduction        'Saint+ (Bruker-Nonius, 2006)'
_computing_molecular_graphics
;
XShell (Bruker, 2000) and Crystal Explorer (Wolff <i>et al.</i>, 2005)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>, 2004) and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD-based diffractometer'
_diffrn_measurement_method       '\f-scans and \w-scans'
_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  0.1378
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27651
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.9930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0686P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                1791
_reflns_number_total             3185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00463g.txt
_cod_data_source_block           hq_dma_mono2
_cod_original_cell_volume        2089.35(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7053336