Four Novel Three-Dimensional Triazole-Based Zinc(II) Metal−Organic Frameworks Controlled by the Spacers of Dicarboxylate Ligands: Hydrothermal Synthesis, Crystal Structure, and Luminescence Properties
Yang, En-Cui; Zhao, Hong-Kun; Ding, Bin; Wang, Xiu-Guang; Zhao, Xiao-Jun; Crystal Growth & Design 7 (2007) 2009–; doi:10.1021/cg070356n

data_4504337
_publ_section_title
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 Four Novel Three-Dimensional Triazole-Based Zinc(II) Metal&#x2212;Organic
 Frameworks Controlled by the Spacers of Dicarboxylate Ligands:&#x00A0;
 Hydrothermal Synthesis, Crystal Structure, and Luminescence Properties
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_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2009
_journal_paper_doi               10.1021/cg070356n
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C9 H8 N3 O2 Zn'
_chemical_formula_weight         255.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 92.627(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2054(18)
_cell_length_b                   9.9383(16)
_cell_length_c                   8.8327(14)
_cell_measurement_reflns_used    3022
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.74
_cell_volume                     982.6(3)
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0159
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5188
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    2.480
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.801783
_exptl_absorpt_correction_type   MUTLI-SCAN
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.34
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_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.299
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     136
_refine_ls_number_reflns         1727
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_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0321P)^2^+0.3245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                1550
_reflns_number_total             1727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070356n-file005.cif
_cod_data_source_block           60620e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

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_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4504337