Anion-dependent host-guest properties of porous assemblies of coordination complexes (PACs), [Cu(A)2(py)4] (A = PF6, BF4, CF3SO3, and CH3SO3; py = pyridine), based on Werner-type copper(ii) complexes in the solid state.
Noro, Shin-Ichiro; Fukuhara, Katsuo; Sugimoto, Kunihisa; Hijikata, Yuh; Kubo, Kazuya; Nakamura, Takayoshi; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11100–11110; doi:10.1039/c3dt51104a

data_7021756
_publ_section_title
;
 Anion-dependent host-guest properties of porous assemblies of
 coordination complexes (PACs), [Cu(A)2(py)4] (A = PF6, BF4, CF3SO3, and
 CH3SO3; py = pyridine), based on Werner-type copper(ii) complexes in the
 solid state.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11100
_journal_page_last               11110
_journal_paper_doi               10.1039/c3dt51104a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C26 H32 Cu F12 N4 O2 P2'
_chemical_formula_sum            'C26 H32 Cu F12 N4 O2 P2'
_chemical_formula_weight         786.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.1894(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.1997(5)
_cell_length_b                   15.7445(6)
_cell_length_c                   15.5562(7)
_cell_measurement_reflns_used    13121
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.13
_cell_volume                     3477.1(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_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  0.0201
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16801
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1596.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0543P)^2^+1.9344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                3585
_reflns_number_total             3966
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt51104a.txt
_cod_data_source_block           b-CuPF6py_acetone_061109
_cod_original_cell_volume        3477.1(3)
_cod_database_code               7021756