A series of pyridyl-amide-based ZnII/CdII coordination polymers and their polypyrrole-functionalized composite materials for tuning their photocatalytic properties
Wang, Xiuli; Wu, Xiaomei; Liu, Guocheng; Lin, Hongyan; Wang, Xiang; RSC Adv.  (2016) –; doi:10.1039/C6RA18428F

data_7226433
_publ_section_title
;
 A series of pyridyl-amide-based ZnII/CdII coordination polymers and their
 polypyrrole-functionalized composite materials for tuning their
 photocatalytic properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA18428F
_journal_year                    2016
_chemical_formula_sum            'C34 H29 Cd N5 O8 S'
_chemical_formula_weight         780.08
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-16 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.637(2)
_cell_angle_beta                 108.6560(10)
_cell_angle_gamma                107.2190(10)
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_cell_length_b                   13.6856(9)
_cell_length_c                   13.7734(10)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.243
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_cell_volume                     1677.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_number            12398
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         28.243
_diffrn_reflns_theta_min         1.661
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
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_exptl_transmission_factor_min   0.867
_refine_diff_density_max         0.991
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_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8217
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0826
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_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^)+(0.0515P)^2^+0.1083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5734
_reflns_number_total             8217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra18428f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7226433
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              37836
_shelx_hkl_checksum              54734