Topological identification of the first uninodal 8-connected lsz MOF built from 2,2'-difluorobiphenyl-4,4'-dicarboxylate pillars and cadmium(II)‒triazolate layers
Zhang, Yuchi; Wu, Yuanhua; He, Xin; Ma, Junhan; Shen, Xuan; Zhu, Dunru; Acta Crystallographica Section C 74 (2018) 256–262; doi:10.1107/S2053229618001432

data_2021810
_publ_section_title
;
 Topological identification of the first uninodal 8-connected lsz MOF
 built from 2,2'-difluorobiphenyl-4,4'-dicarboxylate pillars and
 cadmium(II)--triazolate layers
;
_journal_coeditor_code           YF3133
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              256
_journal_page_last               262
_journal_paper_doi               10.1107/S2053229618001432
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Cd6 (C14 H6 F2 O4)4 (C2 H2 N3)4 (C3 H7 N O)4]'
_chemical_formula_moiety         'C76 H60 Cd6 F8 N16 O20'
_chemical_formula_sum            'C76 H60 Cd6 F8 N16 O20'
_chemical_formula_weight         2343.80
_chemical_name_systematic
Poly[tetrakis(\m~4~-2,2'-difluoro-4,4'-biphenyldicarboxylato-\k^5^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4'^)tetrakis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)tetrakis(\m~3~-1,2,4-triazolato-\k^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^4^)hexacadmium(II)]
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 107.1600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.644(2)
_cell_length_b                   18.646(2)
_cell_length_c                   26.106(3)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.29
_cell_volume                     8671.4(17)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29781
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.224
_refine_ls_abs_structure_details
;
Flack (1983), 6901 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         14537
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+114.9839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                14169
_reflns_number_total             14537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yf3133sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        8671.3(18)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2021810
_cod_database_fobs_code 2021810