Structures and photocatalytic properties of two new Zn(ii) coordination polymers based on semi-rigid V-shaped multicarboxylate ligands
Zhou, Shan-He; Wang, Jun; Liu, Yi-Wei; Zhong, Yuyu; Sun, Yan-Chun; Xie, Bin; Ma, Aiqing; Singh, Amita; Muddassir, Mohd.; Kumar, Abhinav; RSC Advances 10 (2020) 18721–18727; doi:10.1039/D0RA02222E

data_7240556
_publ_section_title
;
 Structures and photocatalytic properties of two new Zn(ii) coordination
 polymers based on semi-rigid V-shaped multicarboxylate ligands
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              18721
_journal_page_last               18727
_journal_paper_doi               10.1039/D0RA02222E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         '0.25(C200 H120 N16 O56 Zn12), C10 H8 N2'
_chemical_formula_sum            'C60 H38 N6 O14 Zn3'
_chemical_formula_weight         1263.07
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-03 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.621(5)
_cell_length_b                   9.236(4)
_cell_length_c                   18.455(5)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      68.6290
_cell_measurement_theta_min      4.8780
_cell_volume                     5503(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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   -106.00 -19.00   1.00    5.00    --  -40.08 -38.00 120.00   87
  2  \w   -113.00 -16.00   1.00    5.00    --  -40.08 -38.00  30.00   97
  3  \w     72.00 103.00   1.00    5.00    --   40.08 165.00  25.00   31
  4  \w     55.00 176.00   1.00   15.00    --  105.48  15.00 -30.00  121
  5  \w     99.00 166.00   1.00   15.00    --  105.48 125.00 150.00   67
  6  \w     36.00 119.00   1.00   15.00    --  105.48 -45.00-120.00   83
  7  \w     42.00 131.00   1.00   15.00    --  105.48 -45.00  30.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0460026000
_diffrn_orient_matrix_UB_12      -0.0135495000
_diffrn_orient_matrix_UB_13      -0.0105626000
_diffrn_orient_matrix_UB_21      0.0098353000
_diffrn_orient_matrix_UB_22      0.1339640000
_diffrn_orient_matrix_UB_23      0.0484543000
_diffrn_orient_matrix_UB_31      0.0080493000
_diffrn_orient_matrix_UB_32      -0.0981196000
_diffrn_orient_matrix_UB_33      0.0681413000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8157
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.006
_diffrn_reflns_theta_max         66.006
_diffrn_reflns_theta_min         4.842
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1607P)^2^+26.4625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3321
_reflns_number_total             4727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra02222e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7240555--7240556.cif.'
_cod_database_code               7240556
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.782
_shelx_estimated_absorpt_t_min   0.698
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Uanis(N3) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C5AA) \\sim Ueq,
Uanis(N3A) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C3AA)
\\sim Ueq, Uanis(C4AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 Fixed Sof: C16(0.5) H16(0.5) N3(0.5) C20(0.5) H20(0.5) C19(0.5) H19(0.5)
 C18(0.5) C17(0.5) H17(0.5) C5AA(0.5) H5AA(0.5) N3A(0.5) C1AA(0.5) H1AA(0.5)
 C2AA(0.5) H2AA(0.5) C3AA(0.5) C4AA(0.5) H4AA(0.5) Zn(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C27(H27), C3(H3), C26(H26), C10(H10), C14(H14), C30(H30),
 C13(H13), C29(H29), C11(H11), C22(H22), C21(H21), C25(H25), C24(H24), C16(H16),
  C20(H20), C19(H19), C17(H17), C5AA(H5AA), C1AA(H1AA), C2AA(H2AA), C4AA(H4AA)
4.b Fitted hexagon refined as free rotating group:
 C16(N3,C20,C19,C18,C17), C5AA(N3A,C1AA,C2AA,C3AA,C4AA)
;
_shelx_res_checksum              92514
_shelx_fab_checksum              43788
_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 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.780