New Zeolitic Imidazolate Frameworks: From Unprecedented Assembly of Cubic Clusters to Ordered Cooperative Organization of Complementary Ligands
Wu, Tao; Bu, Xianhui; Zhang, Jian; Feng, Pingyun; Chemistry of Materials 20 (2008) 7377–; doi:10.1021/cm802400f

data_4001274
_publ_section_title
;
 New Zeolitic Imidazolate Frameworks: From Unprecedented Assembly of Cubic
 Clusters to Ordered Cooperative Organization of Complementary Ligands
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7377
_journal_paper_doi               10.1021/cm802400f
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C10.46 H15 N4 Zn'
_chemical_formula_sum            'C10.46 H15 N4 Zn'
_chemical_formula_weight         262.13
_chemical_name_common            TIF-2
_chemical_name_systematic
; 
TIF-2 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   17.6356(5)
_cell_length_b                   48.0644(13)
_cell_length_c                   24.5539(7)
_cell_measurement_temperature    150(2)
_cell_volume                     20813.0(10)
_computing_cell_refinement       BrukerAPEX2
_computing_data_collection       BrukerAPEX2
_computing_data_reduction        BrukerSAINT
_computing_molecular_graphics    OLEX
_computing_publication_material  wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1384
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            115032
_diffrn_reflns_theta_full        16.50
_diffrn_reflns_theta_max         16.50
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6516
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.000007(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         5668
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          4.809
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1448P)^2^+167.5057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2742
_reflns_number_gt                3716
_reflns_number_total             5668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm802400f_si_002.cif
_cod_data_source_block           TIF2sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Pnma
_cod_database_code               4001274