3D construction of a cobalt(ii) coordination polymer as a photocatalyst for the degradation of methyl green dye under visible light and its mechanistic pathway
Khan, Rais Ahmad; AlFawaz, Amal; Alhamed, Afnan Abdullah; AlMuryyi, Nouf Abdulrahman; Hasan, Imran; Paul, Anup; Dey, Sandeep; Alshammari, Saad. G.; Arman, Hadi D.; Alsalme, Ali; New Journal of Chemistry 47 (2023) 22289–22298; doi:10.1039/D3NJ03938B

data_7062896
_publ_section_title
;
 3D construction of a cobalt(ii) coordination polymer as a photocatalyst
 for the degradation of methyl green dye under visible light and its
 mechanistic pathway
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22289
_journal_page_last               22298
_journal_paper_doi               10.1039/D3NJ03938B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C12 H12 Co2 N10 O4, H O'
_chemical_formula_sum            'C12 H13 Co2 N10 O5'
_chemical_formula_weight         495.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-16
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-10-17 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                102.179(3)
_cell_angle_beta                 100.614(3)
_cell_angle_gamma                93.915(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9285(4)
_cell_length_b                   10.1887(4)
_cell_length_c                   13.9224(5)
_cell_measurement_reflns_used    6454
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      71.9980
_cell_measurement_theta_min      3.2750
_cell_volume                     1209.24(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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    -43.00  27.00   0.50    0.65    --  -46.75  37.00 -30.00  140
  2  \w    -51.00 -16.00   0.50    2.60    --  -88.50  45.00-120.00   70
  3  \w    -51.00 -16.00   0.50    2.60    --  -88.50  45.00 -90.00   70
  4  \w    -51.00 -16.00   0.50    2.60    --  -88.50  45.00-150.00   70
  5  \w    -51.00 -16.00   0.50    2.60    --  -88.50  45.00-180.00   70
  6  \w    -73.00  26.00   0.50    0.65    --  -46.75  83.00  63.00  198
  7  \w    -21.00  73.00   0.50    0.65    --   46.75 -83.00 -57.00  188
  8  \w     34.00 111.00   0.50    2.60    --  106.69-125.00-120.00  154
  9  \w     34.00 105.00   0.50    2.60    --  106.69 -94.00-120.00  142
 10  \w     34.00 101.00   0.50    2.60    --  106.69 -77.00-120.00  134
 11  \w     34.00  71.00   0.50    2.60    --  106.69 -61.00-150.00   74
 12  \w     34.00 101.00   0.50    2.60    --  106.69 -77.00 -90.00  134
 13  \w     34.00 111.00   0.50    2.60    --  106.69-125.00  30.00  154
 14  \w     45.00 126.00   0.50    2.60    --  106.69-145.00 128.69  162
 15  \w     34.00 111.00   0.50    2.60    --  106.69-125.00 150.00  154
 16  \w     34.00  71.00   0.50    2.60    --  106.69 -61.00  90.00   74
 17  \w     34.00  71.00   0.50    2.60    --  106.69 -61.00 150.00   74
 18  \w     34.00 105.00   0.50    2.60    --  106.69 -94.00  90.00  142
 19  \w     34.00 111.00   0.50    2.60    --  106.69-125.00  90.00  154
 20  \w     34.00 111.00   0.50    2.60    --  106.69-125.00 120.00  154
 21  \w     34.00 101.00   0.50    2.60    --  106.69 -77.00 150.00  134
 22  \w     92.00 178.00   0.50    2.60    --  106.69  45.00  30.00  172
 23  \w    101.00 178.00   0.50    2.60    --  106.69  83.00  63.00  154
 24  \w    101.00 178.00   0.50    2.60    --  106.69  77.00 120.00  154
 25  \w     83.00 119.00   0.50    0.65    --   46.75  57.00 150.00   72
 26  \w     83.00 119.00   0.50    0.65    --   46.75  57.00  90.00   72
 27  \w     83.00 119.00   0.50    0.65    --   46.75  57.00  60.00   72
 28  \w     91.00 178.00   0.50    2.60    --  106.69  30.00 -30.00  174
 29  \w     34.00 133.00   0.50    2.60    --  106.69 -83.00 -57.00  198
 30  \w     31.00 119.00   0.50    0.65    --   46.75  53.00  10.92  176
 31  \w     31.00 119.00   0.50    0.65    --   46.75  55.00 119.12  176
 32  \w     31.00 119.00   0.50    0.65    --   46.75  55.00 -76.48  176
 33  \w     31.00 109.00   0.50    0.65    --   46.75  54.00-156.43  156
 34  \w    -29.00  30.00   0.50    0.65    --   46.75 -19.00   0.00  118
 35  \w   -115.00 -15.00   0.50    2.60    --  -88.50  83.00  63.00  200
 36  \w   -160.00 -79.00   0.50    2.60    --  -88.50 -83.00 -57.00  162
 37  \w   -119.00 -88.00   0.50    0.65    --  -46.75-125.00  90.00   62
 38  \w   -119.00 -88.00   0.50    0.65    --  -46.75-125.00 120.00   62
 39  \w   -160.00-101.00   0.50    2.60    --  -88.50 -77.00 -30.00  118
 40  \w   -160.00-100.00   0.50    2.60    --  -88.50 -94.00-120.00  120
 41  \w   -160.00-100.00   0.50    2.60    --  -88.50 -94.00 -90.00  120
 42  \w   -160.00-101.00   0.50    2.60    --  -88.50 -77.00-150.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0974299000
_diffrn_orient_matrix_UB_12      -0.0108559000
_diffrn_orient_matrix_UB_13      0.1009699000
_diffrn_orient_matrix_UB_21      -0.1154937000
_diffrn_orient_matrix_UB_22      -0.1167852000
_diffrn_orient_matrix_UB_23      0.0046785000
_diffrn_orient_matrix_UB_31      0.0915068000
_diffrn_orient_matrix_UB_32      -0.1023317000
_diffrn_orient_matrix_UB_33      -0.0561445000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22805
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.758
_diffrn_reflns_theta_min         3.317
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       plate
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4050
_reflns_number_total             4746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03938b1.cif
_cod_data_source_block           hpd387d
_cod_depositor_comments          'Adding full bibliography for 7062896.cif.'
_cod_database_code               7062896
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Co C H N O'
_chemical_oxdiff_usercomment     Co-5
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H5-O4_$1
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5B) = Uanis(C5A)
4. Others
 Fixed Sof: C5A(0.6) H5AA(0.6) C6A(0.6) H6A(0.6) C5B(0.4) H5BA(0.4) C6B(0.4)
 H6B(0.4)
5.a Free rotating group:
 O5(H5)
5.b Rotating group:
 N5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C5A(H5AA), C6A(H6A), C5B(H5BA), C6B(H6B)
5.d X=CH2 refined with riding coordinates:
 N10(H10A,H10B), N9(H9A,H9B), N4(H4A,H4B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              61794
_shelx_fab_checksum              41055
_olex2_exptl_crystal_mounting_method 'nylon loop'
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.157
_oxdiff_exptl_absorpt_empirical_full_min 0.597