Synthesis of 2D MOF having potential for efficient dye adsorption and catalytic applications
Ahmad, Nazir; Younus, Hussein A.; Chughtai, Adeel H.; Van Hecke, Kristof; Khattak, Zafar A. K.; Gaoke, Zhang; Danish, Muhammad; Verpoort, Francis; Catalysis Science & Technology 8 (2018) 4010–; doi:10.1039/C8CY00579F

data_1549609
_publ_section_title
;
 Synthesis of 2D MOF having potential for efficient dye adsorption and
 catalytic applications
;
_journal_issue                   16
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              4010
_journal_paper_doi               10.1039/C8CY00579F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C28 H18 Cu3 N10 O15'
_chemical_formula_sum            'C28 H18 Cu3 N10 O15'
_chemical_formula_weight         925.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-09-11 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.413(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.9770(19)
_cell_length_b                   18.3536(13)
_cell_length_c                   14.7633(9)
_cell_measurement_reflns_used    2445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.2400
_cell_measurement_theta_min      4.0450
_cell_volume                     8661.8(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details
;
  1 omega -114.00  -11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7283  -60.0000 -156.0000 103

  2 omega  -42.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7283   60.0000  -17.0000 69

  3 omega -108.00  -83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -60.0000 -156.0000 25

  4 omega   86.00  112.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   60.0000  -17.0000 26

  5 omega  140.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   60.0000  -17.0000 38

  6 omega   40.00  130.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -60.0000 -156.0000 90

  7 omega   58.00  130.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7283  178.0000  -90.0000 72

  8 omega  -42.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   45.0000  150.0000 55

  9 omega  -64.00  -39.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   60.0000  -17.0000 25

 10 omega   40.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 56

 11 omega   57.00  137.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   90.0000 80

 12 omega   93.00  169.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -120.0000 76

 13 omega  104.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  150.0000 74

 14 omega   52.00   84.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  150.0000 32

 15 omega   50.00   76.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -60.0000 26

 16 omega   81.00   93.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -60.0000 12

 17 omega   38.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 60
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0399074000
_diffrn_orient_matrix_UB_12      -0.0375200000
_diffrn_orient_matrix_UB_13      0.0375326000
_diffrn_orient_matrix_UB_21      -0.0262543000
_diffrn_orient_matrix_UB_22      -0.0415503000
_diffrn_orient_matrix_UB_23      0.0692591000
_diffrn_orient_matrix_UB_31      -0.0064722000
_diffrn_orient_matrix_UB_32      -0.0624103000
_diffrn_orient_matrix_UB_33      -0.0685314000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.861
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19463
_diffrn_reflns_point_group_measured_fraction_full 0.861
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.060
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.520
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1221P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4319
_reflns_number_total             6741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cy00579f2.cif
_cod_data_source_block           fv060
_cod_depositor_comments          'Adding full bibliography for 1549609.cif.'
_cod_database_code               1549609
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C28 H18 Cu3 N10 O15'
_reflns_odcompleteness_completeness 86.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0025 and sigma for 1-3 distances of 0.0025
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C15(H15), C17(H17), C19(H19), C28(H28),
 C29(H29)
4.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              75818
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'