Construction of structural diversity and fine-tuned porosity in acylamide MOFs by a synthetic approach
Yao, Wan-Ting; Luo, Ming-Biao; Feng, Xue-Feng; Meng, Pan-Pan; Gong, Le-Le; Luo, Feng; New J. Chem. 40 (2016) 2021–; doi:10.1039/C5NJ02634B

data_7055205
_publ_section_title
;
 Construction of structural diversity and fine-tuned porosity in acylamide
 MOFs by a synthetic approach
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2021
_journal_paper_doi               10.1039/C5NJ02634B
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C104 H68 N16 O20 Zn4'
_chemical_formula_weight         2123.22
_chemical_name_systematic        Zn4(AzDC)4(L)2(DMF)1.5(H2O)0.5
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1jgf3j
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-21 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.148(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2393(18)
_cell_length_b                   25.042(2)
_cell_length_c                   53.544(4)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.40
_cell_volume                     31079(4)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.1280
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            90677
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.9075
_exptl_absorpt_correction_T_min  0.8166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep red '
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lump
_exptl_crystal_F_000             8672
_exptl_crystal_preparation       'Selective gas adsorption'
_exptl_crystal_recrystallization_method 'Hydrothermal method '
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         6.550
_refine_diff_density_min         -1.946
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         26858
_refine_ls_number_restraints     1318
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.2433
_refine_ls_R_factor_gt           0.1859
_refine_ls_shift/su_max          0.439
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.4200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5286
_refine_ls_wR_factor_ref         0.5556
_reflns_number_gt                13740
_reflns_number_total             26858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02634b2.cif
_cod_data_source_block           d
_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/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055203--7055206.cif.
;
_cod_original_cell_volume        31078(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7055205