Construction and photocatalytic properties of two metal-mediated coordination polymers based on benzene-1,3,5-tricarboxylic acid and <i>trans</i>-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene
Chen, Jing-Min; Zhou, Qian-Kun; Hou, Yi-Xuan; Liu, Dong; Acta Crystallographica Section C 73 (2017) 1017–1023; doi:10.1107/S2053229617013444

data_2020931
_publ_section_title
;
 Construction and photocatalytic properties of two metal-mediated
 coordination polymers based on benzene-1,3,5-tricarboxylic acid and
 <i>trans</i>-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene
;
_journal_coeditor_code           QS3065
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1017
_journal_page_last               1023
_journal_paper_doi               10.1107/S2053229617013444
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd (C9 H4 O6) (C12 H10 N2)], H2 O'
_chemical_formula_moiety         'C21 H14 Cd N2 O6, H2 O'
_chemical_formula_sum            'C21 H16 Cd N2 O7'
_chemical_formula_weight         520.77
_chemical_name_systematic
'Poly[[(\m~3~-5-carboxybenzene-1,3-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^:<i>O</i>^3^)[\m-<i>trans</i>-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene-\k^4^<i>N</i>:<i>N</i>']cadmium(II)] monohydrate]'
_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
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_cell_angle_gamma                117.23(3)
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_cell_length_b                   9.861(2)
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_cell_measurement_temperature    223(2)
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_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART 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  0.0165
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         3.227
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.911
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0198P)^2^+0.6956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                4191
_reflns_number_total             4354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3065sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        975.5(5)
_cod_database_code               2020931
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.902
_shelx_hkl_checksum              37264
_shelx_res_checksum              89285
_cod_database_fobs_code 2020931