Effects of Crystal Packing on Photoinduced Proton-Transfer Processes of 2,4-Dinitrobenzylpyridine Derivatives
Khatib, S.; Botoshansky, M.; Eichen, Y.; Acta Crystallographica Section B 53 (1997) 306–316; doi:10.1107/S0108768196013729

data_2101809
_publ_section_title
;
 Effects of Crystal Packing on Photoinduced Proton-Transfer Processes
 of 2,4-Dinitrobenzylpyridine Derivatives
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              306
_journal_page_last               316
_journal_paper_doi               10.1107/S0108768196013729
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C13 H11 N3 O4'
_chemical_formula_weight         273.25
_chemical_name_common            (2)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.210(3)
_cell_length_b                   15.181(4)
_cell_length_c                   7.734(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.3
_cell_measurement_theta_min      2.2
_cell_volume                     1283.7(6)
_computing_cell_refinement       'Philips PW 1100/20 (Philips, 1973)'
_computing_data_collection       'Philips PW 1100/20 (Philips, 1973)'
_computing_data_reduction        'PROCN (Philips, 1973)'
_computing_molecular_graphics    'TEXSAN, Version 1.6, MSC'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW 1100 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1776
_diffrn_reflns_theta_max         23.93
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        25
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       'triangular wedges'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          1.33
_exptl_crystal_size_mid          0.78
_exptl_crystal_size_min          0.65
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.457
_refine_ls_extinction_coef       0.075(12)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick. 1993)'
_refine_ls_goodness_of_fit_all   1.262
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_obs          0.0566
_refine_ls_shift/esd_max         0.038
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.1023P)^2^ + 0.9019P], where P =
(Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.2130
_refine_ls_wR_factor_obs         0.1659
_reflns_number_observed          1458
_reflns_number_total             1665
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de0002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2101809
_cod_database_fobs_code          2101809