A reversible photoresponsive activity of a carbonic anhydrase mimic
Saha, Monochura; Bandyopadhyay, Subhajit; Chemical Communications  (2019) –; doi:10.1039/C9CC00018F

data_7123009
_publ_section_title
;
 A reversible photoresponsive activity of a carbonic anhydrase mimic
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00018F
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C20 H18 N6'
_chemical_formula_sum            'C20 H18 N6'
_chemical_formula_weight         342.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P -2n 2a'
_space_group_name_H-M_alt        'P 21 c n'
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-04-17
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:32:32, GUI svn.r4372)
;
_audit_update_record
;
2018-06-01 deposited with the CCDC.    2019-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6141(19)
_cell_length_b                   5.8209(6)
_cell_length_c                   14.1510(13)
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9350
_cell_measurement_theta_min      2.8160
_cell_volume                     1780.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.8659
_diffrn_measured_fraction_theta_max 0.9259
_diffrn_measurement_details
;
  1 omega  -20.00   29.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9836  -99.0000  -90.0000 49

  2 omega  -10.00  105.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.4680   57.0000 -180.0000 115

  3 omega  -10.00   20.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.4680   57.0000   60.0000 30

  4 omega  -20.00   85.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.4680  -99.0000  150.0000 105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0319194000
_diffrn_orient_matrix_UB_12      -0.0214710000
_diffrn_orient_matrix_UB_13      0.0076952000
_diffrn_orient_matrix_UB_21      -0.0028829000
_diffrn_orient_matrix_UB_22      0.1073077000
_diffrn_orient_matrix_UB_23      0.0232858000
_diffrn_orient_matrix_UB_31      -0.0070607000
_diffrn_orient_matrix_UB_32      0.0535503000
_diffrn_orient_matrix_UB_33      -0.0437259000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5860
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2589
_exptl_crystal_size_mid          0.1589
_exptl_crystal_size_min          0.1129
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2956
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0517
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                2154
_reflns_number_total             2956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc00018f2.cif
_cod_data_source_block           276b
_cod_database_code               7123009
_chemical_oxdiff_formula         'C H N'
_reflns_odcompleteness_completeness 96.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H7 of C7, H8 of C8, H12 of C12, H13 of C13, H14 of C14, H15 of C15, {H16A,
  H16B} of C16, H1A of C1A, H19 of C19, H11 of C11, H4 of C4, {H3A,H3B} of C3,
  H2 of C2, H1 of C1, H18 of C18, H17 of C17
;