Comprehensive studies of non-covalent interactions within four new Cu(ii) supramolecules
Mirzaei, M.; Eshtiagh-Hosseini, H.; Chahkandi, M.; Alfi, N.; Shokrollahi, A.; Shokrollahi, N.; Janiak, A.; CrystEngComm 14 (2012) 8468–; doi:10.1039/c2ce26442k

data_7214719
_publ_section_title
;
 Comprehensive studies of non-covalent interactions within four new Cu(ii)
 supramolecules
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8468
_journal_paper_doi               10.1039/c2ce26442k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C22 H20 Cu N6 O6, 4(C7 H6 O3), 2(C4 H5 N3)'
_chemical_formula_sum            'C58 H54 Cu N12 O18'
_chemical_formula_weight         1270.67
_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                81.235(3)
_cell_angle_beta                 82.268(3)
_cell_angle_gamma                72.818(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6075(2)
_cell_length_b                   9.9472(4)
_cell_length_c                   20.8858(8)
_cell_measurement_reflns_used    18500
_cell_measurement_temperature    295.5(1)
_cell_measurement_theta_max      30.71
_cell_measurement_theta_min      2.97
_cell_volume                     1485.61(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.4
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.4
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.4
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.5(1)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49147
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.71
_diffrn_reflns_theta_min         2.97
_diffrn_standards_interval_count 4
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         49148
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.4
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             659
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0508P)^2^+0.4368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                7540
_reflns_number_total             8488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26442k.txt
_cod_data_source_block           z2_2
_cod_database_code               7214719