A single-crystalline microporous coordination polymer with mixed parallel and diagonal interpenetrating α-Po networks
Han, Shuangbing; Ma, Zhenbo; Wei, Yanhu; Kravtsov, Victor Ch.; Luisi, Brian S.; Kulaots, Indrek; Moulton, Brian; CrystEngComm 13 (2011) 4838–; doi:10.1039/c1ce05354j

data_7206324
_publ_section_title
;
 A single-crystalline microporous coordination polymer with mixed
 parallel and diagonal interpenetrating \a-Po networks
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4838
_journal_paper_doi               10.1039/c1ce05354j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C120 H108 N4 O40 Zn8'
_chemical_formula_weight         2769.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           151
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 31 1 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   29.536(2)
_cell_length_b                   29.536(2)
_cell_length_c                   41.760(6)
_cell_measurement_temperature    100(2)
_cell_volume                     31550(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.1101
_diffrn_reflns_av_sigmaI/netI    0.1790
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            60962
_diffrn_reflns_theta_full        24.15
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7332
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8496
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         33545
_refine_ls_number_restraints     3248
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                20591
_reflns_number_total             33545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05354j.txt
_cod_data_source_block           p3112_v4
_cod_original_sg_symbol_H-M      P3(1)12
_cod_database_code               7206324