A novel MOF showing a ring-like planar Zn6cluster and the coexistence of a single, double, and triple wall
Meng, Pan Pan; Dang, Li Long; Zhang, Xiao Jing; Ma, Lu Fang; Li, Jian Qiang; Gong, Le Le; Zhang, Le; Meng, Li Na; Luo, Feng; CrystEngComm 18 (2016) 6336–; doi:10.1039/C6CE01007E

data_7225941
_publ_section_title
;
 A novel MOF showing a ring-like planar Zn6cluster and the coexistence of
 a single, double, and triple wall
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6336
_journal_paper_doi               10.1039/C6CE01007E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C84 H78 N16 O26 Zn6'
_chemical_formula_weight         2119.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-12 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.716(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7409(5)
_cell_length_b                   15.3429(6)
_cell_length_c                   22.1924(8)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      2.31
_cell_volume                     4876.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37052
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         0.944
_exptl_absorpt_coefficient_mu    1.516
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       Block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
  As the solvent molecules is highly disordered, then they could not 
be exactly determined by single crystal x-ray diffraction. Thus, they 
are treated by Platon Squeeze program. Based on TG and EA analysis, the
squeezed solvent molecules are four DMF molecules.  
 
;
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details
;
 Flack x determined using 3962 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.568(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         15570
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1087P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1827
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.827
_reflns_Friedel_fraction_max     0.827
_reflns_number_gt                11542
_reflns_number_total             15570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01007e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7225941.cif.'
_cod_database_code               7225941
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              70403