Tuning the Flexibility of Interpenetrated Frameworks by Small Difference in Fluorene Moiety
Ma, Yunsheng; Harada, Yuki; Hori, Akihiro; Hijikata, Yuh; Li, Liangchun; Matsuda, Ryotaro; Dalton Trans.  (2017) –; doi:10.1039/C7DT03338A

data_7044462
_publ_section_title
;
 Tuning the Flexibility of Interpenetrated Frameworks by Small Difference
 in Fluorene Moiety
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03338A
_journal_year                    2017
_chemical_formula_moiety         'C40 H20 N2 O10 Zn2'
_chemical_formula_sum            'C40 H20 N2 O10 Zn2'
_chemical_formula_weight         819.32
_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
_audit_update_record
;
2017-08-17 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.848(3)
_cell_length_b                   22.187(4)
_cell_length_c                   19.784(4)
_cell_measurement_reflns_used    19608
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.1300
_cell_measurement_theta_min      1.5068
_cell_volume                     5932(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37600
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.8489
_exptl_absorpt_correction_T_min  0.7853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;The unit cell contains 5 DMF molecules which have been 
treated as 
a diffuse contribution to the overall scattering without 
specific atom positions by squeeze/platon.
;
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0649P)^2^+15.7744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                9323
_reflns_number_total             10355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03338a2.cif
_cod_data_source_block           8_sqr
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7044462