Stoichiometry-Controlled Two Flexible Interpenetrated Frameworks: Higher CO2 Uptake in a Nanoscale Counterpart Supported by Accelerated Adsorption Kinetics.
Sikdar, Nivedita; Hazra, Arpan; Maji, Tapas Kumar; Inorganic chemistry 53 (2014) 5993–6002; doi:10.1021/ic500234r

data_4338733
_publ_section_title
;
 Stoichiometry-Controlled Two Flexible Interpenetrated Frameworks: Higher
 CO2 Uptake in a Nanoscale Counterpart Supported by Accelerated Adsorption
 Kinetics.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5993
_journal_page_last               6002
_journal_paper_doi               10.1021/ic500234r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C38 H24 N4 O8 Zn2'
_chemical_formula_weight         795.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.4270(10)
_cell_angle_beta                 99.1830(10)
_cell_angle_gamma                90.0520(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2090(4)
_cell_length_b                   15.2245(4)
_cell_length_c                   15.8758(4)
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.10
_cell_volume                     3625.55(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT  A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  '\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  0.0489
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48826
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.9036
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         12681
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0645
_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^)+(0.1312P)^2^+4.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2371
_reflns_number_gt                9792
_reflns_number_total             12681
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500234r_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338733--4338734.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338733