Ring-Opening Isomerization Based on the 3-Connecting Node: Formation of a 0-D M2L3Cage, 1-D Loop-and-Chain, and 2-D (6, 3) Network
Zhang, Qian; Zhang, Jianyong; Yu, Qiong-Yan; Pan, Mei; Su, Cheng-Yong; Crystal Growth & Design 10 (2010) 4076–; doi:10.1021/cg100742c

data_4501948
_publ_section_title
;
 Ring-Opening Isomerization Based on the 3-Connecting Node: Formation of a
 0-D M2L3Cage, 1-D Loop-and-Chain, and 2-D (6, 3) Network
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4076
_journal_paper_doi               10.1021/cg100742c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C106 H105 Ag4 Cl4 N19 O16'
_chemical_formula_weight         2474.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 121.969(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.172(3)
_cell_length_b                   9.9604(9)
_cell_length_c                   34.221(3)
_cell_measurement_temperature    293(2)
_cell_volume                     11326.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  Bruker
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30749
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.8767
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5032
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         9684
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+105.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                4893
_reflns_number_total             9684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100742c_si_001.cif
_cod_data_source_block           2R
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        11327.0(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4501948