Synthesis, crystal structures and properties of three metal‒organic supramolecular architectures based on mixed organic ligands
Ai, Wentao; He, Haiyan; Liu, Longjie; Liu, Qianjin; Lv, Xiaoli; Li, Jing; Sun, Daofeng; CrystEngComm 10 (2008) 1480–; doi:10.1039/b805379k

data_7202146
_publ_section_title
;
 Synthesis, crystal structures and properties of three metal--organic
 supramolecular architectures based on mixed organic ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1480
_journal_paper_doi               10.1039/b805379k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C18 H19 Co N2 O11.5'
_chemical_formula_weight         506.28
_chemical_name_systematic
;
?
;
_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                82.143(6)
_cell_angle_beta                 80.888(6)
_cell_angle_gamma                87.501(6)
_cell_formula_units_Z            2
_cell_length_a                   5.1928(5)
_cell_length_b                   12.7800(14)
_cell_length_c                   15.3165(15)
_cell_measurement_temperature    296(2)
_cell_volume                     993.96(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9571
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_correction_T_min  0.7670
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4783
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0464P)^2^+0.8493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                3967
_reflns_number_total             4783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805379k.txt
_cod_data_source_block           071207e
_cod_original_cell_volume        993.96(17)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C18 H19 Co N2 O11.50'
_cod_database_code               7202146