Novel Eclipsed 2D Cadmium(II) Coordination Polymers with Open-Channel Structure Constructed from Terephthalate and 3-(2-Pyridyl)pyrazole: Crystal Structures, Emission Properties, and Inclusion of Guest Molecules
Ru-Qiang Zou; Xian-He Bu; Ruo-Hua Zhang; Inorganic Chemistry 43 (2004) 5382–5386; doi:10.1021/ic049625e

data_4311844
_publ_contact_author
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  Xian-He Bu
  Department of Chemistry, Nankai University, Tianjin 300071,China
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_publ_contact_author_email       buxh@nankai.edu.cn
_publ_section_title
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 Novel Eclipsed 2D Cadmium(II) Coordination Polymers with Open-Channel
 Structure Constructed from Terephthalate and 3-(2-Pyridyl)pyrazole:
 Crystal Structures, Emission Properties, and Inclusion of Guest Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5382
_journal_page_last               5386
_journal_paper_doi               10.1021/ic049625e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C24 H22 Cd N6 O6'
_chemical_formula_weight         602.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.765(6)
_cell_angle_beta                 92.672(7)
_cell_angle_gamma                108.919(6)
_cell_formula_units_Z            2
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_cell_length_b                   10.354(4)
_cell_length_c                   12.222(5)
_cell_measurement_reflns_used    642
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.86
_cell_measurement_theta_min      3.22
_cell_volume                     1107.7(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0267
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
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_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.855327
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+0.6836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2166
_reflns_number_gt                3187
_reflns_number_total             4493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic049625esi20040322_123820_2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4311844