Porous Coordination Polymer Polymorphs with Different Flexible Pores Using a Structurally Flexible and Bent 1,3-Bis(4-pyridyl)propane Ligand
Katsuo Fukuhara; Shin-ichiro Noro; Kunihisa Sugimoto; Tomoyuki Akutagawa; Kazuya Kubo; Takayoshi Nakamura; Inorganic Chemistry 52 (2013) 4229–4237; doi:10.1021/ic301949n

data_4334426
_publ_section_title
;
 Porous Coordination Polymer Polymorphs with Different Flexible Pores
 Using a Structurally Flexible and Bent 1,3-Bis(4-pyridyl)propane Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4229
_journal_page_last               4237
_journal_paper_doi               10.1021/ic301949n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C38 H43 Cu F6 N5 O7 S2'
_chemical_formula_sum            'C38 H43 Cu F6 N5 O7 S2'
_chemical_formula_weight         923.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.493(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3195(8)
_cell_length_b                   23.2763(14)
_cell_length_c                   13.8909(10)
_cell_measurement_temperature    173(2)
_cell_volume                     4204.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55092
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1908.0
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2466
_reflns_number_gt                4777
_reflns_number_total             7960
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic301949n_si_002.cif
_cod_data_source_block           121119-_2_dmf-toluene
_cod_database_code               4334426