The assembly of thiophene-based bis-pyridyl-bis-amide Co(II) coordination polymers and their polypyrrole-functionalized hybrid materials for boosting their photocatalytic performances.
Wang, Xiu-Li; Wu, Xiao-Mei; Liu, Guo-Cheng; Lin, Hong-Yan; Wang, Xiang; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19341–19350; doi:10.1039/c6dt03430f

data_7041145
_publ_section_title
;
 The assembly of thiophene-based bis-pyridyl-bis-amide Co(II) coordination
 polymers and their polypyrrole-functionalized hybrid materials for
 boosting their photocatalytic performances.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19341
_journal_page_last               19350
_journal_paper_doi               10.1039/c6dt03430f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C25 H22 Co N4 O8 S'
_chemical_formula_weight         597.45
_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
;
2016-09-01 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                71.8090(10)
_cell_angle_beta                 74.8150(10)
_cell_angle_gamma                65.9840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9581(6)
_cell_length_b                   10.7625(6)
_cell_length_c                   13.6159(7)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.521
_cell_measurement_theta_min      1.594
_cell_volume                     1250.94(12)
_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 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9335
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.521
_diffrn_reflns_theta_min         1.594
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.886
_exptl_transmission_factor_min   0.865
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0494P)^2^+0.4519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5247
_reflns_number_total             6313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03430f2.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 

 Adding full bibliography for 7041144--7041148.cif.
;
_cod_database_code               7041145
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.886
_shelx_res_checksum              70300