Structural Isomerism and Effect of Fluorination on Gas Adsorption in Copper-Tetrazolate Based Metal Organic Frameworks
Pachfule, Pradip; Chen, Yifei; Sahoo, Subash Chandra; Jiang, Jianwen; Banerjee, Rahul; Chemistry of Materials 23 (2011) 2908–; doi:10.1021/cm2004352

data_4000761
_publ_contact_author
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Dr. Rahul Banerjee

Scientist
Physical/Materials Chemistry Division  
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India

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_publ_section_title
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 Structural Isomerism and Effect of Fluorination on Gas Adsorption in
 Copper-Tetrazolate Based Metal Organic Frameworks
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_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2908
_journal_paper_doi               10.1021/cm2004352
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'C21 H23 Cu2 N9 O6'
_chemical_formula_sum            'C21 H23 Cu2 N9 O6'
_chemical_formula_weight         624.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_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            2
_cell_length_a                   7.119(6)
_cell_length_b                   21.58(2)
_cell_length_c                   9.100(8)
_cell_measurement_reflns_used    788
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.44
_cell_volume                     1398(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3186
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismic
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1611
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_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0646P)^2^+15.8937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                1459
_reflns_number_total             1611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm2004352_si_002.cif
_cod_data_source_block           Cu-TBA-2
_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      Imm2
_cod_original_formula_sum        'C21 H23 Cu2 N9 O6 '
_cod_database_code               4000761