Photochemical and Magnetic Properties of Seven New Metal‒Organic Frameworks Constructed by Flexible Tetrapyridines and V-Shaped Polycarboxylate Acids
Hu, Jin-Song; Huang, Xin-Hua; Pan, Cheng-Ling; Zhang, Lei; Crystal Growth & Design 15 (2015) 2272–; doi:10.1021/acs.cgd.5b00067

data_4512898
_publ_section_title
;
 Photochemical and Magnetic Properties of Seven New Metal--Organic
 Frameworks Constructed by Flexible Tetrapyridines and V-Shaped
 Polycarboxylate Acids
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2272
_journal_paper_doi               10.1021/acs.cgd.5b00067
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C59 H40 Co2 F12 N4 O12'
_chemical_formula_weight         1342.81
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.532(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6278(19)
_cell_length_b                   13.9706(16)
_cell_length_c                   29.131(3)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.31
_cell_volume                     6746.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33066
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.582
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720.0
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         11834
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1205P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2039
_reflns_number_gt                7081
_reflns_number_total             11834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00067_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4512895--4512901.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4512898