Multiple topological isomerism of three-connected networks in silver-based metal‒organoboron frameworks
Liu, Yan; Xu, Xin; Xia, Qingchun; Yuan, Guozan; He, Qizhuang; Cui, Yong; Chemical Communications 46 (2010) 2608–; doi:10.1039/b923365b

data_7105393
_publ_section_title
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 Multiple topological isomerism of three-connected networks in
 silver-based metal--organoboron frameworks
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              2608
_journal_paper_doi               10.1039/b923365b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C52 H61.33 Ag B F3 N6 O5.17 S'
_chemical_formula_weight         1060.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            12
_cell_length_a                   13.6581(2)
_cell_length_b                   32.4156(5)
_cell_length_c                   40.5791(6)
_cell_measurement_reflns_used    15204
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      50.32
_cell_measurement_theta_min      2.73
_cell_volume                     17965.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            35420
_diffrn_reflns_theta_full        50.32
_diffrn_reflns_theta_max         50.32
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    3.475
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6620
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.057(12)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         15204
_refine_ls_number_restraints     79
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_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2562
_reflns_number_gt                12187
_reflns_number_total             15204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923365b.txt
_cod_data_source_block           2_[(AgL)OTf].2CH3CN.13/6H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7105393