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_7226436
_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 H24 N4 O8 Zn'
_chemical_formula_weight         657.92
_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   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                89.630(5)
_cell_angle_beta                 69.748(4)
_cell_angle_gamma                67.361(4)
_cell_formula_units_Z            2
_cell_length_a                   9.773(2)
_cell_length_b                   11.977(3)
_cell_length_c                   14.070(3)
_cell_measurement_reflns_used    2970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.749
_cell_measurement_theta_min      1.559
_cell_volume                     1410.7(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9893
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.749
_diffrn_reflns_theta_min         1.559
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.880
_exptl_transmission_factor_min   0.865
_refine_diff_density_max         1.980
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+21.0713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5158
_reflns_number_total             6524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra18428f2.cif
_cod_data_source_block           5
_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_original_cell_volume        1410.7(5)
_cod_database_code               7226436
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              59049
_shelx_hkl_checksum              66173