Porous supramolecular compound based on paddle-wheel shaped copper(ii)‒adenine dinuclear entities
Thomas-Gipson, J.; Beobide, G.; Castillo, O.; Cepeda, J.; Luque, A.; Pérez-Yáñez, S.; Aguayo, A. T.; Román, P.; CrystEngComm 13 (2011) 3301–; doi:10.1039/c1ce05195d

data_7206008
_publ_section_title
;
 Porous supramolecular compound based on paddle-wheel shaped
 copper(ii)--adenine dinuclear entities
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3301
_journal_paper_doi               10.1039/c1ce05195d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_iupac          '[Cu2(C5H5N5)2Cl]Cl2, 2(C1 H4 O)'
_chemical_formula_moiety         'C20 H20 Cu2 Cl2 N20, 2 (Cl), 2(C1 H4 O)'
_chemical_formula_sum            'C22 H28 Cl4 Cu2 N20 O2'
_chemical_formula_weight         873.49
_chemical_name_common
;(Tetrakis(mu-adenine-
kN3:kN9)bis(chlorido)dicopper(ii))chloride-methanol (1/2))
;
_chemical_name_systematic
;
[Tetrakis(mu-adenine-kN3:kN9)bis(chlorido)dicopper(II)]chloride-
methanol (1/2)]
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   26.903(2)
_cell_length_b                   26.903(2)
_cell_length_c                   15.430(1)
_cell_measurement_reflns_used    11165
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.19
_cell_measurement_wavelength     0.71073
_cell_volume                     9671.6(12)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 2006)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'IPDS II'
_diffrn_measurement_method       \w
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11165
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED; Stoe & Cie, 2001'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_description       conical
_exptl_crystal_F_000             3978
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0548P)^2] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1629
_reflns_number_total             2035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05195d.txt
_cod_data_source_block           compound1_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall
;
-R 3 2"
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7206008