Coordination polymers based on a flexible bis(triazole) ligand and aromatic polycarboxylate anions: syntheses, topological structures and photoluminescent properties
Mu, Yajuan; Han, Gang; Ji, Shuying; Hou, Hongwei; Fan, Yaoting; CrystEngComm 13 (2011) 5943–; doi:10.1039/c1ce05129f

data_7206485
_publ_section_title
;
 Coordination polymers based on a flexible bis(triazole) ligand and
 aromatic polycarboxylate anions: syntheses, topological structures and
 photoluminescent properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5943
_journal_paper_doi               10.1039/c1ce05129f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C33 H38 Cd N9 O8'
_chemical_formula_weight         801.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_length_b                   14.009(3)
_cell_length_c                   14.022(3)
_cell_measurement_reflns_used    5636
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.1052
_cell_volume                     1753.6(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21679
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_correction_T_min  0.8205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             822
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_refine_ls_number_parameters     457
_refine_ls_number_reflns         8285
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_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+1.0811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                7409
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05129f.txt
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1753.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206485