Calix[4]bis(thiacrown): assembly of an endocyclic disilver(I) complex and exocyclic 3D copper(I) coordination polymers.
Lee, Jai Young; Lee, So Young; Seo, Joobeom; Park, Chul Soon; Go, Jung Nam; Sim, Wonbo; Lee, Shim Sung; Inorganic chemistry 46 (2007) 6221–6223; doi:10.1021/ic7005875

data_4333302
_publ_section_title
;
 Calix[4]bis(thiacrown): assembly of an endocyclic disilver(I) complex and
 exocyclic 3D copper(I) coordination polymers.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6221
_journal_page_last               6223
_journal_paper_doi               10.1021/ic7005875
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C45 H58 Ag2 Cl2 F12 O6 P2 S4'
_chemical_formula_weight         1399.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1679(13)
_cell_length_b                   13.9594(10)
_cell_length_c                   19.5290(14)
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.55
_cell_volume                     5224.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32089
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_process_details
; 
 Ratio of minimum to maximum apparent transmission:  0.880821 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.356
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11823
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0846
_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^)+(0.0523P)^2^+33.8728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                8798
_reflns_number_total             11823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005875sup1.cif
_cod_data_source_block           sss
_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 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 4333302--4333304.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4333302