High pressure modification of organic NLO materials: large conformational re-arrangement of 4-aminobenzophenone
Marelli, Elena; Casati, Nicola; Gozzo, Fabia; Macchi, Piero; Simoncic, Petra; Sironi, Angelo; CrystEngComm 13 (2011) 6845–; doi:10.1039/c1ce05742a

data_7206739
_publ_section_title
;
 High pressure modification of organic NLO materials: large conformational
 re-arrangement of 4-aminobenzophenone
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6845
_journal_paper_doi               10.1039/c1ce05742a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C13 H11 N O'
_chemical_formula_sum            'C13 H11 N O'
_chemical_formula_weight         197.23
_chemical_name_common            4-amino-benzophenone
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.541(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0625(6)
_cell_length_b                   3.5605(2)
_cell_length_c                   12.5539(17)
_cell_measurement_temperature    295(2)
_cell_volume                     404.68(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         3500000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.412
_diffrn_measured_fraction_theta_max 0.412
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1176
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         4.50
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
DAC absorption corrected with Absorb 6.0 (gaussian)
(R.J. Angel, J. Appl. Cryst. 2004, 37(3), 486)
Crystal absorption corrected with SADABS (empirical)
Area-Detector Absorption Correction,
(Siemens Industrial Automation, Inc.: Madison, WI, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             208
_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         495
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0751P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                317
_reflns_number_total             495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05742a.txt
_cod_data_source_block           4abp33
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7206739