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_4334427
_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         'C28 H30 Cu F6 N4 O7 S2'
_chemical_formula_sum            'C28 H30 Cu F6 N4 O7 S2'
_chemical_formula_weight         776.22
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.9540(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.0545(5)
_cell_length_b                   17.7259(7)
_cell_length_c                   10.9172(5)
_cell_measurement_reflns_used    15902
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.00
_cell_volume                     1739.31(14)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_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  0.0206
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16615
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8730
_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    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             794.00
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3665 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.628(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7745
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.2094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                7376
_reflns_number_total             7745
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic301949n_si_006.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1739.30(14)
_cod_database_code               4334427