Homonuclear and Heteronuclear Complexes of Calix[4]-bis-monothiacrown-5 with Oligomer and Polymer Structures
Park, In-Hyeok; Kim, Ja-Yeon; Kim, Kihwan; Lee, Shim Sung; Crystal Growth & Design 14 (2014) 6012–; doi:10.1021/cg501194n

data_4512063
_publ_section_title
;
 Homonuclear and Heteronuclear Complexes of Calix[4]-bis-monothiacrown-5
 with Oligomer and Polymer Structures
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6012
_journal_paper_doi               10.1021/cg501194n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C380 H412 Cu12 K16 N28 O64 S44'
_chemical_formula_weight         9194.10
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.7063(5)
_cell_length_b                   26.8081(4)
_cell_length_c                   30.0316(5)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.59
_cell_measurement_theta_min      2.18
_cell_volume                     22198.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1004
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            309427
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.74
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9512
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
Since the lattice solvent molecules in 5 are 
highly disordered, the contribution of solvent
electron density was removed
by the SQUEEZE routine in PLATON.
;
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2506
_refine_ls_number_reflns         43416
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                23781
_reflns_number_total             43416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501194n_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4512059--4512065.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4512063