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_7226432
_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            'C32 H25 Cd N5 O11'
_chemical_formula_weight         767.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 110.9170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3766(4)
_cell_length_b                   24.7578(10)
_cell_length_c                   12.8736(5)
_cell_measurement_reflns_used    6190
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.932
_cell_measurement_theta_min      0.911
_cell_volume                     3089.3(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
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_diffrn_reflns_number            22513
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.216
_diffrn_reflns_theta_min         1.645
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.933
_exptl_transmission_factor_min   0.899
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7593
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.7609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5849
_reflns_number_total             7593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra18428f2.cif
_cod_data_source_block           1
_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               7226432
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.933
_shelx_res_checksum              43313
_shelx_hkl_checksum              4319