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_7212341
_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            'C15 H17 Cu N3 O8 S'
_chemical_formula_weight         462.92
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.043(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3581(19)
_cell_length_b                   18.440(3)
_cell_length_c                   7.0797(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1743.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9237
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0471P)^2^+0.1397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                2787
_reflns_number_total             3381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925615f.txt
_cod_data_source_block           736157
_cod_original_cell_volume        1743.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7212341