A special case of copper(II) complex having monodentate and uncoordinated 4-aminopyridine molecules stabilized by highly cooperative supramolecular interactions
Feng Xu; Tao Tao; Qian-Qian Liu; Jiao Geng; Wei Huang; Inorganica Chimica Acta 392 (2012) 465–468; doi:10.1016/j.ica.2012.03.052

data_1512660
_publ_section_title
;
 A special case of copper(II) complex having monodentate and uncoordinated
 4-aminopyridine molecules stabilized by highly cooperative supramolecular
 interactions
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              465
_journal_page_last               468
_journal_paper_doi               10.1016/j.ica.2012.03.052
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C36 H24 Cu N6, 2(C29 H22 Cu N6), 6(Cl O4)'
_chemical_formula_sum            'C94 H68 Cl6 Cu3 N18 O24'
_chemical_formula_weight         2236.98
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.466(6)
_cell_length_b                   16.210(2)
_cell_length_c                   12.5430(17)
_cell_measurement_reflns_used    2968
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.866
_cell_measurement_theta_min      2.233
_cell_volume                     9448(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (BRUKER 2000)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1359
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45464
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.8970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4556
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         8317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0962P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                3289
_reflns_number_total             8317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-461-468-3.cif
_cod_data_source_block           3
_cod_database_code               1512660