Paddle-Wheel Shaped Copper(II)-Adenine Discrete Entities As Supramolecular Building Blocks To Afford Porous Supramolecular Metal‒Organic Frameworks (SMOFs)
Thomas-Gipson, Jintha; Beobide, Garikoitz; Castillo, Oscar; Fröba, Michael; Hoffmann, Frank; Luque, Antonio; Pérez-Yáñez, Sonia; Román, Pascual; Crystal Growth & Design 14 (2014) 4019–; doi:10.1021/cg500634y

data_4511425
_publ_contact_author
;
 Oscar Castillo. Departamento de Quimica Inorganica. 
 Facultad de Ciencia y Tecnologia
 Universidad del Pais Vasco,  Apdo. 644, E-48080 Bilbao, Spain
;
_publ_section_title
;
 Paddle-Wheel Shaped Copper(II)-Adenine Discrete Entities As
 Supramolecular Building Blocks To Afford Porous Supramolecular
 Metal--Organic Frameworks (SMOFs)
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4019
_journal_paper_doi               10.1021/cg500634y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_iupac          '[Cu2(C5H5N5)2Cl4], 2(C1 H4 O)'
_chemical_formula_moiety         'C10 H10 Cu2 Cl4 N10, 2(C1 H4 O)'
_chemical_formula_sum            'C12 H18 Cl4 Cu2 N10 O2'
_chemical_formula_weight         603.24
_chemical_name_systematic
; 
[Bis(mu-adenine-kN3:kN9)bis(mu-chlorido)di(chlorido)dicopper(II)]-
(methanol) (1/2)] 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.280(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2245(18)
_cell_length_b                   13.8069(10)
_cell_length_c                   7.0204(6)
_cell_measurement_reflns_used    22603
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      1.93
_cell_measurement_wavelength     0.71073
_cell_volume                     2045.5(3)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  Xcalibur
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9439
_diffrn_reflns_theta_full        26.81
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         9439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0778
_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^)+(0.1437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                6486
_reflns_number_total             9439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500634y_si_002.cif
_cod_data_source_block           SMOF-3
_cod_depositor_comments
;Adding full bibliography for 4511424--4511426.cif.

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
;
-C 2yc
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4511425
_cell_oxdiff_twin_number         2