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_1512658
_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
'2(C25 H26 Cu N8), 2(C5 H6 N2), 4(Cl O4), (H2 O)'
_chemical_formula_sum            'C30 H33 Cl2 Cu N10 O8.5'
_chemical_formula_weight         804.10
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            16
_cell_length_a                   13.424(2)
_cell_length_b                   22.054(4)
_cell_length_c                   47.809(8)
_cell_measurement_reflns_used    7169
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.812
_cell_measurement_theta_min      2.188
_cell_volume                     14154(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1225
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            67572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.8782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6624
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         12452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                5254
_reflns_number_total             12452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-461-468-1.cif
_cod_data_source_block           1
_cod_database_code               1512658