Structural Diversity in a Copper(II)/Isophthalato/9-Methyladenine System. From One- to Three-Dimensional Metal-Biomolecule Frameworks
Pérez-Yáñez, Sonia; Beobide, Garikoitz; Castillo, Oscar; Cepeda, Javier; Luque, Antonio; Román, Pascual; Crystal Growth & Design 13 (2013) 3057–; doi:10.1021/cg400458a

data_4510647
_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
;
 Structural Diversity in a Copper(II)/Isophthalato/9-Methyladenine System.
 From One- to Three-Dimensional Metal-Biomolecule Frameworks
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3057
_journal_paper_doi               10.1021/cg400458a
_journal_volume                  13
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H19 Cu2 N5 O10, 1.5(H2 O)'
_chemical_formula_structural     'C22 H22 Cu2 N5 O11.5'
_chemical_formula_sum            'C22 H22 Cu2 N5 O11.5'
_chemical_formula_weight         667.53
_chemical_name_systematic
;
Poly[diaqua(mu3-isophthalato-kO:kO':k2O'',O''')(mu3-isophthalato-kO:kO':kO'')
(mu-9-methyladenine-kN1:kN7)dicopper(II)--water (1/1.5)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.297(4)
_cell_angle_beta                 96.642(4)
_cell_angle_gamma                104.656(4)
_cell_formula_units_Z            4
_cell_length_a                   9.2360(4)
_cell_length_b                   12.4650(7)
_cell_length_c                   23.2130(9)
_cell_measurement_reflns_used    19325
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.11
_cell_measurement_theta_min      3.84
_cell_volume                     2566.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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      100.0
_diffrn_detector_area_resol_mean 10.4023
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19325
_diffrn_reflns_theta_full        67.11
_diffrn_reflns_theta_max         67.11
_diffrn_reflns_theta_min         3.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'green '
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.395
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         9044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0614
_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^)+(0.1066P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                5942
_reflns_number_total             9044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400458a_si_002.cif
_cod_data_source_block           "'compound5'"
_cod_depositor_comments
;
 Replacing the "&#x0096;" substring with the "--" substring in the
 _chemical_name_systematic data items value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_database_code               4510647
_cell_oxdiff_twin_number         2