Controllable assembly of a three-dimensional metal‒organic supramolecular framework including π‒π stacking interactions
Cai, Hua; Guo, Ying; Li, Jian-Gang; Acta Crystallographica Section C 69 (2013) 8–10; doi:10.1107/S0108270112048937

data_2018764
_publ_section_title
;
 Controllable assembly of a three-dimensional metal--organic
 supramolecular framework including \p--\p stacking interactions
;
_journal_coeditor_code           SK3461
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              8
_journal_page_last               10
_journal_paper_doi               10.1107/S0108270112048937
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 (C8 H4 O4) (C8 H6 N3)2]'
_chemical_formula_moiety         'C24 H16 Cu2 N6 O4'
_chemical_formula_sum            'C24 H16 Cu2 N6 O4'
_chemical_formula_weight         579.51
_chemical_name_systematic
;
poly[(\m~3~-phthalato)[\m~2~-3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-
ido]dicopper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.639(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.752(2)
_cell_length_b                   20.566(7)
_cell_length_c                   14.141(4)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.46
_cell_volume                     2222.6(11)
_computing_cell_refinement       'APEX2 (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg <i>et al.</i>,
2005)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12705
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  0.6952
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0287P)^2^+1.8398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                3469
_reflns_number_total             4813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3461.cif
_cod_data_source_block           I
_cod_original_cell_volume        2222.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018764
_cod_database_fobs_code          2018764