Zinc(II) Phosphonate Cage Compounds Derived from Zn6(Zn)L6Centered Octahedral Cores
Guo, Ya-Qin; Yang, Bing-Ping; Song, Jun-Ling; Mao, Jiang-Gao; Crystal Growth & Design 8 (2008) 600–; doi:10.1021/cg700735m

data_4503197
_publ_section_title
;
 Zinc(II) Phosphonate Cage Compounds Derived from Zn6(Zn)L6Centered
 Octahedral Cores
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              600
_journal_paper_doi               10.1021/cg700735m
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C42 H110 N6 O52 P6 Zn9'
_chemical_formula_weight         2305.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.8340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4907(2)
_cell_length_b                   13.5514(2)
_cell_length_c                   19.6047(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4110.40(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22187
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    2.801
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0340P)^2^+18.8152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                6427
_reflns_number_total             7823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700735m-file002.cif
_cod_data_source_block           compound_2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4503197