Azobenzamide-based proteomorphous objects as a light/pH-induced photoswitchable module
Yadav, Promod Kumar; Singh, Alok Kumar; Kumar, Anup; Kumari, Niraj; Gulino, Antonino; Mishra, Lallan; Gupta, Tarkeshwar; RSC Advances 4 (2014) 7174–; doi:10.1039/c3ra43576h

data_7239220
_publ_section_title
;
 Azobenzamide-based proteomorphous objects as a light/pH-induced
 photoswitchable module
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              7174
_journal_paper_doi               10.1039/c3ra43576h
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C28 H24 N4 O4'
_chemical_formula_weight         480.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.434(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8327(12)
_cell_length_b                   14.850(3)
_cell_length_c                   17.252(3)
_cell_measurement_reflns_used    765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8805
_cell_measurement_theta_min      3.1230
_cell_volume                     1213.5(4)
_computing_cell_refinement       'CrysAlisPro,Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlisPro,Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro,Oxford Diffraction Ltd'
_computing_molecular_graphics    'OLEX2 (Dolomanov, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1499
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5625
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.020(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2772
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.335
_refine_ls_R_factor_all          0.3002
_refine_ls_R_factor_gt           0.1874
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4552
_refine_ls_wR_factor_ref         0.5090
_reflns_number_gt                1100
_reflns_number_total             2772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43576h.txt
_cod_data_source_block           am-4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7239220