Derivation and Decoration of Nets with Trigonal-Prismatic Nodes: A Unique Route to Reticular Synthesis of Metal-Organic Frameworks.
Qin, Jun-Sheng; Du, Dong-Ying; Li, Mian; Lian, Xi-Zhen; Dong, Long-Zhang; Bosch, Mathieu; Su, Zhong-Min; Zhang, Qiang; Li, Shun-Li; Lan, Ya-Qian; Yuan, Shuai; Zhou, Hong-Cai; Journal of the American Chemical Society 138 (2016) 5299–5307; doi:10.1021/jacs.6b01093

data_4130177
_publ_section_title
;
 Derivation and Decoration of Nets with Trigonal-Prismatic Nodes: A Unique
 Route to Reticular Synthesis of Metal-Organic Frameworks.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5299
_journal_page_last               5307
_journal_paper_doi               10.1021/jacs.6b01093
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C106 H70 N26 O24 S3 Zn9.50'
_chemical_formula_sum            'C106 H70 N26 O24 S3 Zn9.5'
_chemical_formula_weight         2809.07
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.0154(7)
_cell_length_b                   70.791(2)
_cell_length_c                   43.7088(14)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.25
_cell_measurement_theta_min      1.19
_cell_volume                     80497(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'APEX2 CCD detector'
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56063
_diffrn_reflns_theta_full        16.70
_diffrn_reflns_theta_max         16.70
_diffrn_reflns_theta_min         0.74
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.8905
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10872
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         11219
_refine_ls_number_restraints     507
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1555P)^2^+9.3038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2341
_reflns_number_gt                7948
_reflns_number_total             11219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b01093_si_002.cif
_cod_data_source_block           TPMOF-7(Zn)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'Cmca '
_cod_original_formula_sum        'C106 H70 N26 O24 S3 Zn9.50'
_cod_database_code               4130177