(M3L4 + M2L4): a unique example of a co-crystal containing M3L4 and M2L4 metallocages
Ma, Chunhua; Wang, Jintao; Zhao, Lin; Shi, Yueqin; Luo, Wenping; Yan, Yawkai; Fang, Min; Wang, Xiujian; Liu, Hong-Ke; CrystEngComm 15 (2013) 10311–; doi:10.1039/c3ce40928g

data_7214606
_publ_section_title
;
 (M3L4 + M2L4): a unique example of a co-crystal containing M3L4 and M2L4
 metallocages
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10311
_journal_paper_doi               10.1039/c3ce40928g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C138 H160 Cl10 N32 O20 Pd5'
_chemical_formula_weight         3473.48
_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                101.395(4)
_cell_angle_beta                 101.351(4)
_cell_angle_gamma                96.407(4)
_cell_formula_units_Z            1
_cell_length_a                   12.418(3)
_cell_length_b                   16.869(3)
_cell_length_c                   20.201(4)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.66
_cell_volume                     4017.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker area detector'
_diffrn_measurement_method       \w-scan
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23948
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         17106
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2490
_reflns_number_gt                7743
_reflns_number_total             17106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40928g.txt
_cod_data_source_block           12131m
_cod_database_code               7214606