Solvent-Dependent Networking of O2S2-Macrocycle with Silver Perchlorate into One- and Two-Dimensional Coordination Polymers
Lee, So Young; Jung, Jong Hwa; Vittal, Jagadese J.; Lee, Shim Sung; Crystal Growth & Design 10 (2010) 1033–; doi:10.1021/cg901335w

data_4502525
_publ_section_title
;
 Solvent-Dependent Networking of O2S2-Macrocycle with Silver Perchlorate
 into One- and Two-Dimensional Coordination Polymers
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1033
_journal_paper_doi               10.1021/cg901335w
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C40 H48 Ag2 Cl2 O12 S4'
_chemical_formula_weight         1135.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.962(3)
_cell_length_b                   17.995(4)
_cell_length_c                   15.200(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4419.9(17)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Bruker Proteum 300'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28205
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.8846
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.926
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8539
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+23.3409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                5470
_reflns_number_total             8539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901335w_si_002.cif
_cod_data_source_block           1
_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        4419.8(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4502525