Hydrogen bonding and π‒π stacking in di-μ-isophthalato-bis[bis(isonicotinamide)copper(II)] trihydrate
Li, Chuanbi; Liu, Bo; Gao, Guanggang; Che, Guangbo; Acta Crystallographica Section E 61 (2005) m1705–m1707; doi:10.1107/S1600536805024645

data_2206780
_publ_section_title
;
 Hydrogen bonding and \p--\p stacking in
 di-\m-isophthalato-bis[bis(isonicotinamide)copper(II)] trihydrate
;
_journal_coeditor_code           RN6055
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1705
_journal_page_last               m1707
_journal_paper_doi               10.1107/S1600536805024645
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C8 H4 O4)2  (C6 H6 N2 O)4], 3H2 O'
_chemical_formula_moiety         'C40 H32 Cu2 N8 O12, 3H2 O'
_chemical_formula_sum            'C40 H38 Cu2 N8 O15'
_chemical_formula_weight         997.86
_chemical_name_systematic
;
di-\m-isophthalato-bis[bis(isonicotinamide)copper(II)] trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                95.6425(12)
_cell_angle_beta                 99.8511(13)
_cell_angle_gamma                109.6652(11)
_cell_formula_units_Z            2
_cell_length_a                   10.0909(7)
_cell_length_b                   12.7898(9)
_cell_length_c                   17.5601(12)
_cell_measurement_reflns_used    10290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.72
_cell_volume                     2072.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12901
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0445
_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^)+(0.021P)^2^+0.9P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                6542
_reflns_number_total             9109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6055.cif
_cod_data_source_block           I
_cod_database_code               2206780
_cod_database_fobs_code          2206780