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_4338734
_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            'C57 H32 N5 O13 Zn3'
_chemical_formula_weight         1190.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.0050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1046(5)
_cell_length_b                   19.9260(7)
_cell_length_c                   25.9898(9)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.54
_cell_volume                     7304.4(4)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            70418
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_correction_T_min  0.8866
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         14830
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+1.6056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                8762
_reflns_number_total             14830
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500234r_si_002.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P21/n
_cod_database_code               4338734