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_7233878
_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         'C27 H25 Cd N2 O7'
_chemical_formula_sum            'C27 H25 Cd N2 O7'
_chemical_formula_weight         601.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-05-16
_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                90
_cell_angle_beta                 98.035(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8075(6)
_cell_length_b                   6.2207(2)
_cell_length_c                   20.4492(6)
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    236(50)
_cell_measurement_theta_max      73.6480
_cell_measurement_theta_min      4.3540
_cell_volume                     2494.94(13)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      236(50)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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   -102.00 -13.00   1.00    2.00    --  -40.08 -77.00-180.00   89
  2  \w    -89.00  -6.00   1.00    2.00    --  -40.08 125.00 -60.00   83
  3  \w    -32.00   1.00   1.00    2.00    --   40.08 -57.00  60.00   33
  4  \w     34.00 115.00   1.00    3.00    --  105.81-125.00  30.00   81
  5  \w     44.00 120.00   1.00    3.00    --  105.81 -30.00 120.00   76
  6  \w     34.00 118.00   1.00    3.00    --  105.81-125.00-180.00   84
  7  \w    138.00 163.00   1.00    3.00    --  105.81 125.00-180.00   25
;
_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      0.0631133000
_diffrn_orient_matrix_UB_12      0.1470613000
_diffrn_orient_matrix_UB_13      0.0118458000
_diffrn_orient_matrix_UB_21      -0.0461573000
_diffrn_orient_matrix_UB_22      0.1984991000
_diffrn_orient_matrix_UB_23      -0.0144964000
_diffrn_orient_matrix_UB_31      -0.0078389000
_diffrn_orient_matrix_UB_32      0.0150479000
_diffrn_orient_matrix_UB_33      0.0737804000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7920
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.583
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         4.367
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42798
_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    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0424P)^2^+0.7795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3922
_reflns_number_total             4394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01325c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7233876--7233878.cif.'
_cod_original_cell_volume        2494.95(14)
_cod_database_code               7233878
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     c4a-c3-mgcl2
_shelx_estimated_absorpt_t_max   0.364
_shelx_estimated_absorpt_t_min   0.332
_reflns_odcompleteness_completeness 86.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C30-N4
 1.37 with sigma of 0.02
 C30-N3
 1.37 with sigma of 0.02
 C25-N1
 1.37 with sigma of 0.02
 C23-N1
 1.37 with sigma of 0.02
 N2-C25
 1.37 with sigma of 0.02
 C30-N3 = C30-N4
 1.37 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N4) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N4) = Uanis(N1)
4. Others
 Fixed Sof: N1(0.5) N2(0.5) N3(0.5) N4(0.5) C23(0.5) H23(0.5) C24(0.5)
 H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26A(0.5) H26B(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) C28(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5) H29B(0.5) C30(0.5)
 H30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), C23(H23), C24(H24), C25(H25), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30), C31(H31), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C21(H21)
;
_shelx_res_checksum              42853
_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 2.050
_oxdiff_exptl_absorpt_empirical_full_min 0.713