Bipyridyl-Containing Cadmium-Organic Frameworks for Efficient Photocatalytic Oxidation of Benzylamine.
Shi, Jinbiao; Zhang, Jianling; Liang, Tongling; Tan, Dongxing; Tan, Xiuniang; Wan, Qiang; Cheng, Xiuyan; Zhang, Bingxing; Han, Buxing; Liu, Lifei; Zhang, Fanyu; Chen, Gang; ACS applied materials & interfaces 11 (2019) 30953–30958; doi:10.1021/acsami.9b09879

data_4514588
_publ_section_title
;
 Bipyridyl-Containing Cadmium-Organic Frameworks for Efficient
 Photocatalytic Oxidation of Benzylamine.
;
_journal_issue                   34
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              30953
_journal_page_last               30958
_journal_paper_doi               10.1021/acsami.9b09879
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C20 H16 Cd N2 O4'
_chemical_formula_sum            'C20 H16 Cd N2 O4'
_chemical_formula_weight         460.75
_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     dual
_audit_creation_date             2018-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-02-22 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.250(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.541(4)
_cell_length_b                   10.475(2)
_cell_length_c                   19.288(4)
_cell_measurement_reflns_used    5075
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4844
_cell_measurement_theta_min      2.1974
_cell_volume                     3745.2(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11594
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.094
_refine_diff_density_max         2.491
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+45.0510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4066
_reflns_number_total             4208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b09879_si_004.cif
_cod_data_source_block           Cd-bdc-2Mebpy
_cod_original_cell_volume        3745.1(12)
_cod_database_code               4514588
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.896
_shelx_estimated_absorpt_t_min   0.754
_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. Restrained distances
 C7-C1
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C15(H15),
 C17(H17), C18(H18)
4.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              99329
_shelx_hkl_checksum              5564
_olex2_submission_special_instructions 'No special instructions were received'