An unprecedented acylamide-functionalized 2D →3D microporous metal-organic polycatenation framework exhibiting highly selective CO2 capture.
Liu, Bo; Li, Dong-Sheng; Hou, Lei; Yang, Guo-Ping; Wang, Yao-Yu; Shi, Qi-Zhen; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9822–9825; doi:10.1039/c3dt50997d

data_7030074
_publ_section_title
;
 An unprecedented acylamide-functionalized 2D \\rightarrow 3D microporous
 metal-organic polycatenation framework exhibiting highly selective CO2
 capture.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9822
_journal_page_last               9825
_journal_paper_doi               10.1039/c3dt50997d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C48 H45 N7 O13 Zn2'
_chemical_formula_weight         1058.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.200(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.405(3)
_cell_length_b                   24.813(7)
_cell_length_c                   19.681(5)
_cell_measurement_reflns_used    2637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.3975
_cell_measurement_theta_min      2.52
_cell_volume                     4879(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31706
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_correction_T_min  0.7568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0592P)^2^+3.2298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                5124
_reflns_number_total             8678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50997d.cif
_cod_data_source_block           01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        C48H45N7O13Zn2
_cod_database_code               7030074