Achieving dynamic behaviour and thermal expansion in the organic solid state via co-crystallization
Hutchins, Kristin M.; Groeneman, Ryan H.; Reinheimer, Eric W.; Swenson, Dale C.; MacGillivray, Leonard R.; Chem. Sci. 6 (2015) 4717–; doi:10.1039/C5SC00988J

data_1520043
_publ_section_title
;
 Achieving dynamic behaviour and thermal expansion in the organic solid
 state via co-crystallization
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              4717
_journal_paper_doi               10.1039/C5SC00988J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C6 H4 Br2 O2, 2(C11 H9 N3)'
_chemical_formula_sum            'C28 H22 Br2 N6 O2'
_chemical_formula_weight         634.32
_chemical_name_common            '4PAzP.4,6-diBr res 190'
_chemical_name_systematic
;
4-pyridylazophenyl 4,6-dibromo-1,3-benzenediol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
SHELXL-97 and text editor.
;
_audit_update_record
;
2015-03-05 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.796(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5422(13)
_cell_length_b                   19.6750(19)
_cell_length_c                   10.2805(10)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.52
_cell_volume                     2690.7(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski and Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1998)'
_computing_data_reduction        'Denzo (Otwinowski and Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'CCD rotation images, phi 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33782
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    3.050
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red-orange'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+1.4494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                4035
_reflns_number_total             4918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00988j2.cif
_cod_data_source_block           dibr190
_cod_depositor_comments
'Adding full bibliography for 1520043--1520052.cif.'
_cod_database_code               1520043