Trigonal prism or octahedron: the conformational change of a dendritic six-node ligand in MOFs
Jia, Jiangtao; Sun, Fuxing; Ma, Heping; Wang, Lei; Cai, Kun; Bian, Zheng; Gao, Lianxun; Zhu, Guangshan; Journal of Materials Chemistry A 1 (2013) 10112–; doi:10.1039/c3ta11840a

data_7239536
_publ_section_title
;
 Trigonal prism or octahedron: the conformational change of a dendritic
 six-node ligand in MOFs
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              10112
_journal_paper_doi               10.1039/c3ta11840a
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C H N O Zn'
_chemical_formula_weight         108.40
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            357
_cell_length_a                   19.850(3)
_cell_length_b                   19.850(3)
_cell_length_c                   83.91(3)
_cell_measurement_temperature    296(2)
_cell_volume                     28633(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       98
_diffrn_reflns_limit_l_min       -99
_diffrn_reflns_number            42358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    7.387
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             18564
_refine_diff_density_max         1.582
_refine_diff_density_min         -3.059
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.400
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1155
_refine_ls_shift/su_max          7.170
_refine_ls_shift/su_mean         0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3348
_refine_ls_wR_factor_ref         0.3580
_reflns_number_gt                3781
_reflns_number_total             5581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta11840a.txt
_cod_data_source_block           Zn
_cod_original_cell_volume        28632(11)
_cod_database_code               7239536