Syntheses and photocatalytic properties of three new d10-based coordination polymers: effects of metal centres and ancillary ligands
Yuan, Fei; Yuan, Chun-Mei; Zhou, Chun-Sheng; Qiao, Cheng-Fang; Lu, Lu; Ma, Ai-Qing; Singh, Ayushi; Kumar, Abhinav; CrystEngComm 21 (2019) 6558–; doi:10.1039/C9CE01325C

data_7233877
_publ_section_title
;
 Syntheses and photocatalytic properties of three new d10-based
 coordination polymers: effects of metal centres and ancillary ligands
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6558
_journal_paper_doi               10.1039/C9CE01325C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C66 H50 N10 O12 Zn2'
_chemical_formula_sum            'C66 H50 N10 O12 Zn2'
_chemical_formula_weight         1305.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-25 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                77.262(3)
_cell_angle_beta                 76.994(3)
_cell_angle_gamma                76.727(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1521(4)
_cell_length_b                   12.0285(5)
_cell_length_c                   23.5503(7)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      73.6330
_cell_measurement_theta_min      3.9040
_cell_volume                     2947.99(19)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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    -66.00  33.00   1.00    2.00    --  -40.08  57.00 120.00   99
  2  \w    -92.00 -11.00   1.00    2.00    --  -40.08 125.00 150.00   81
  3  \w     47.00 113.00   1.00    2.00    --   40.08  57.00 -90.00   66
  4  \w     16.00 114.00   1.00    2.00    --   40.08  38.00  30.00   98
  5  \w     33.00 116.00   1.00    3.00    --  105.48-125.00-150.00   83
  6  \w     51.00 117.00   1.00    3.00    --  105.48-125.00   0.00   66
  7  \w    102.00 178.00   1.00    3.00    --  105.48  30.00 -30.00   76
  8  \w     76.00 168.00   1.00    3.00    --  105.48  77.00-180.00   92
  9  \w    147.00 174.00   1.00    3.00    --  105.48  61.00 120.00   27
 10  \w     80.00 128.00   1.00    3.00    --  105.48  61.00 120.00   48
 11  \w     83.00 178.00   1.00    3.00    --  105.48  77.00  60.00   95
 12  \w     94.00 178.00   1.00    3.00    --  105.48 125.00   0.00   84
 13  \w     29.00 130.00   1.00    3.00    --  105.48 -77.00   0.00  101
;
_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      0.0071049000
_diffrn_orient_matrix_UB_12      -0.1323631000
_diffrn_orient_matrix_UB_13      0.0155717000
_diffrn_orient_matrix_UB_21      -0.1434237000
_diffrn_orient_matrix_UB_22      0.0190299000
_diffrn_orient_matrix_UB_23      0.0200585000
_diffrn_orient_matrix_UB_31      -0.0150976000
_diffrn_orient_matrix_UB_32      -0.0008709000
_diffrn_orient_matrix_UB_33      -0.0633265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17237
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.915
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89907
_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    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.7606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8940
_reflns_number_total             10322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01325c2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7233876--7233878.cif.'
_cod_database_code               7233877
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     C4A-C4-MGCL2
_shelx_estimated_absorpt_t_max   0.770
_shelx_estimated_absorpt_t_min   0.748
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C30(H30A,H30B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C14(H14),
 C17(H17), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C29(H29),
  C32(H32), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41),
 C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C62(H62),
 C63(H63), C64(H64), C65(H65), C66(H66)
;
_shelx_res_checksum              3530
_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 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.770