A new one-dimensional cadmium(II) coordination polymer incorporating 4-[4-(1<i>H</i>-imidazol-1-yl)phenyl]pyridine and 5-hydroxybenzene-1,3-dicarboxylate ligands
Zhang, Zhi-Liang; Liu, Jia-Cheng; Acta Crystallographica Section C 72 (2016) 389–392; doi:10.1107/S2053229616004587

data_2020479
_publ_section_title
;
 A new one-dimensional cadmium(II) coordination polymer incorporating
 4-[4-(1<i>H</i>-imidazol-1-yl)phenyl]pyridine and
 5-hydroxybenzene-1,3-dicarboxylate ligands
;
_journal_coeditor_code           FN3215
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              389
_journal_page_last               392
_journal_paper_doi               10.1107/S2053229616004587
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C8 H4 O5) (C14 H12 N3)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C36 H28 Cd N6 O6, H2 O'
_chemical_formula_sum            'C36 H30 Cd N6 O7'
_chemical_formula_weight         771.06
_chemical_name_systematic
'<i>catena</i>-Poly[[[aqua{4-[4-(1<i>H</i>-imidazol-1-yl-\k<i>N</i>^3^)phenyl]pyridine}cadmium(II)]-\m-5-hydroxybenzene-1,3-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] 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'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 99.029(5)
_cell_angle_gamma                95.042(3)
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_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
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'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            'clear light colourless'
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0330
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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^)+(0.0318P)^2^+0.3064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0711
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3215sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020479.cif.'
_cod_database_code               2020479
_cod_database_fobs_code          2020479
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.797
_shelx_hkl_checksum              13631
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