4,6-ConnectedfsbTopology Networks Obtained through Two-Step Crystal Engineering of Decorated Trigonal Prismatic Nodes
Schoedel, Alexander; Jaquier, Michael; Boyette, Wesley; Wojtas, Lukasz; Eddaoudi, Mohamed; Zaworotko, Michael J.; Crystal Growth & Design 14 (2014) 2115–; doi:10.1021/cg500205f

data_4510408
_publ_section_title
;
 4,6-ConnectedfsbTopology Networks Obtained through Two-Step Crystal
 Engineering of Decorated Trigonal Prismatic Nodes
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2115
_journal_paper_doi               10.1021/cg500205f
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C54 H30 Cr3 N6 O28 S3 Zn3'
_chemical_formula_weight         1659.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   30.04(2)
_cell_length_b                   30.04(2)
_cell_length_c                   13.361(10)
_cell_measurement_temperature    228(2)
_cell_volume                     10442(13)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2939
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        34.820
_diffrn_reflns_theta_max         34.809
_diffrn_reflns_theta_min         5.586
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.528
_exptl_crystal_description       rod
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
;
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         908
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1254P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                645
_reflns_number_total             908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500205f_si_002.cif
_cod_data_source_block           tp-PMBB-1-fsb-1
_cod_depositor_comments
'Adding full bibliography for 4510408--4510409.cif.'
_cod_original_cell_volume        10442(17)
_cod_database_code               4510408
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.768
_shelxl_version_number           2013-3
_shelx_res_checksum              78667
_shelx_hkl_checksum              68868