Encapsulated anion-dominated photocatalytic and adsorption performances for organic dye degradation and oxoanion pollutant capture over cationic Cu(i)-organic framework semiconductors.
Zhao, Yan; Li, Lei; Ding, Bo; Wang, Xiu-Guang; Liu, Zheng-Yu; Yang, En-Cui; Zhao, Xiao-Jun; Dalton transactions (Cambridge, England : 2003) 50 (2021) 197–207; doi:10.1039/d0dt03662e

data_7705902
_publ_section_title
;
 Encapsulated anion-dominated photocatalytic and adsorption performances
 for organic dye degradation and oxoanion pollutant capture over cationic
 Cu(i)-organic framework semiconductors.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              197
_journal_page_last               207
_journal_paper_doi               10.1039/d0dt03662e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 H12 Cu N6'
_chemical_formula_sum            'C18 H12 Cu N6'
_chemical_formula_weight         375.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-04-28
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2020-09-01 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.6309(19)
_cell_length_b                   3.6250(3)
_cell_length_c                   21.0696(16)
_cell_measurement_reflns_used    1924
_cell_measurement_temperature    117.4(5)
_cell_measurement_theta_max      26.5180
_cell_measurement_theta_min      4.1700
_cell_volume                     1957.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.4(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -18.00  82.00   1.00   23.72    --   11.08  77.00 -90.00  100
  2  \w     24.00  52.00   1.00   23.72    --   11.08 -99.00 150.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0240956000
_diffrn_orient_matrix_UB_12      0.0257505000
_diffrn_orient_matrix_UB_13      -0.0159494000
_diffrn_orient_matrix_UB_21      -0.0117955000
_diffrn_orient_matrix_UB_22      0.0542873000
_diffrn_orient_matrix_UB_23      0.0289761000
_diffrn_orient_matrix_UB_31      0.0067675000
_diffrn_orient_matrix_UB_32      0.1862977000
_diffrn_orient_matrix_UB_33      -0.0062248000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5253
_diffrn_reflns_point_group_measured_fraction_full 0.766
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         3.323
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
TITL A170426e  P n a 21     R = 0.10
CELL   25.6309    3.6250   21.0696     90.00     90.00     90.00
SPGR Pna21
C101 0.061 0.102 0.578 !       5.22 eA-3
C102 0.360 0.515 0.233 !       4.24 eA-3
C103 0.310 0.079 0.065 !       3.79 eA-3
C104 0.447 0.575 0.153 !       3.51 eA-3
C105 0.533 0.569 0.549 !       2.97 eA-3
C106 0.798 0.504 0.189 !       2.60 eA-3
C107 0.467 0.998 0.080 !       2.39 eA-3
C108 0.468 0.651 0.063 !       2.03 eA-3
C109 0.112 0.242 0.530 !       2.01 eA-3
C110 0.615 0.424 0.560 !       1.86 eA-3
C111 0.541 0.711 0.684 !       1.63 eA-3
C112 0.103 0.995 0.520 !       1.53 eA-3
C113 0.705 0.495 0.597 !       1.31 eA-3
C114 0.819 0.677 0.096 !       1.24 eA-3
C115 0.202 0.206 0.614 !       1.07 eA-3
C116 0.845 0.439 0.178 !       0.91 eA-3
C117 0.384 0.254 0.016 !       0.90 eA-3
C118 0.290 0.653 0.158 !       0.89 eA-3
Q119 0.337 0.385 0.269 !       0.82 eA-3
C120 0.173 0.114 0.695 !       0.75 eA-3
C121 0.876 0.374 0.125 !       0.68 eA-3
C122 0.633 0.111 0.623 !       0.64 eA-3
C123 0.289 0.318 0.186 !       0.61 eA-3
C124 0.408 0.818 0.123 !       0.59 eA-3
C125 0.126 0.451 0.751 !       0.58 eA-3
C126 0.258 0.902 0.222 !       0.54 eA-3
Q127 0.695 0.881 0.752 !       0.51 eA-3
C128 0.422 0.085 0.093 !       0.51 eA-3
C129 0.383 1.005 0.985 !       0.51 eA-3
;
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 761 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+2.1473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.491
_reflns_Friedel_fraction_full    0.521
_reflns_Friedel_fraction_max     0.520
_reflns_number_gt                2471
_reflns_number_total             2656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03662e2.cif
_cod_data_source_block           a170426e_sq
_cod_depositor_comments
'Adding full bibliography for 7705902--7705903.cif.'
_cod_database_code               7705902
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C5(H5), C10(H10), C16(H16), C4(H4), C11(H11), C13(H13),
 C2(H2), C12(H12), C15(H15), C3(H3)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.157
_oxdiff_exptl_absorpt_empirical_full_min 0.885