Encapsulated different forms of water molecules by Cu(ii) complexes with diverse structures
Wang, Yu; Cui, Shuxin; Wang, Lei; Zhang, Xiaoying; Li, Bo; Zhang, Jingping; CrystEngComm 12 (2010) 2734–; doi:10.1039/b925615f

data_7212343
_publ_section_title
;
 Encapsulated different forms of water molecules by Cu(ii) complexes with
 diverse structures
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2734
_journal_paper_doi               10.1039/b925615f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C38 H50 Cu2 N6 O19'
_chemical_formula_weight         1021.92
_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                71.418(5)
_cell_angle_beta                 78.686(5)
_cell_angle_gamma                83.537(5)
_cell_formula_units_Z            2
_cell_length_a                   10.620(5)
_cell_length_b                   13.189(5)
_cell_length_c                   16.688(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2169.4(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12249
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         8325
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0751P)^2^+0.7106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                6668
_reflns_number_total             8325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925615f.txt
_cod_data_source_block           wang
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7212343