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_4311846
_publ_contact_author
;
  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            'C99 H93 Cd4 N12 O16'
_chemical_formula_weight         2156.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                102.858(7)
_cell_angle_beta                 95.683(7)
_cell_angle_gamma                103.896(7)
_cell_formula_units_Z            2
_cell_length_a                   10.347(5)
_cell_length_b                   20.500(9)
_cell_length_c                   23.426(10)
_cell_measurement_reflns_used    1500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      3.26
_cell_volume                     4641(4)
_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
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
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_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26877
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.883769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
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_refine_diff_density_max         0.591
_refine_diff_density_min         -0.729
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     1180
_refine_ls_number_reflns         18704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                9728
_reflns_number_total             18704
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic049625esi20040322_123820_4.cif
_cod_data_source_block           complex4
_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_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               4311846