Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid–a combined crystallographic and spectroscopic study.
Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone; Physical chemistry chemical physics : PCCP 14 (2012) 10187–10195; doi:10.1039/c2cp40216e

data_7215126
_publ_section_title
;
 Hydrogen bond dynamics in crystalline \b-9-anthracene carboxylic acid--a
 combined crystallographic and spectroscopic study.
;
_journal_issue                   29
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10187
_journal_page_last               10195
_journal_paper_doi               10.1039/c2cp40216e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C15 H10 O2'
_chemical_formula_weight         222.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8790(8)
_cell_length_b                   9.3410(19)
_cell_length_c                   28.998(6)
_cell_measurement_reflns_used    2150
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.45
_cell_volume                     1050.7(4)
_computing_cell_refinement       XDS
_computing_data_collection       Online
_computing_data_reduction        XDS
_computing_molecular_graphics    'XP and MERCURY'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.768
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_device_type  'non-commercial mar CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.60000
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            22539
_diffrn_reflns_theta_full        36.90
_diffrn_reflns_theta_max         36.90
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         6779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0563
_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^)+(0.1145P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                3803
_reflns_number_total             6779
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cp40216e_3.txt
_cod_data_source_block           9ac_t260_x07
_cod_depositor_comments
;
 Removing the _chemical_melting_point data item since it contained the
 _chemical_formula_sum data item value and not the melting temperature.

 Antanas Vaitkus,
 2017-09-27
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7215126