Dinuclear zinc(II) dithiocarbamate macrocycles: ditopic receptors for a variety of guest molecules.
Wong, Wallace W. H.; Curiel, David; Cowley, Andrew R.; Beer, Paul D.; Dalton transactions (Cambridge, England : 2003)  (2005) 359–364; doi:10.1039/b415935g

data_7008035
_publ_section_title
;
 Dinuclear zinc(II) dithiocarbamate macrocycles: ditopic receptors for
 a variety of guest molecules.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              359
_journal_page_last               364
_journal_paper_doi               10.1039/b415935g
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C26 H52 N6 S8 Zn2 '
_chemical_formula_sum            'C26 H52 N6 S8 Zn2'
_chemical_formula_weight         836.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7324(3)
_cell_length_b                   7.2463(2)
_cell_length_c                   24.1595(4)
_cell_measurement_reflns_used    27083
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3804.63(13)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27083
_diffrn_reflns_theta_full        27.485
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         5.158
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1752.
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.00
_refine_ls_abs_structure_details 'Flack, 3512 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.486(10)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0987
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6946
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.018784
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.496 0.0705 0.181
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0438
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0365
_reflns_limit_h_max              28
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              -31
_reflns_number_gt                6946
_reflns_number_total             7927
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b415935g.txt
_cod_data_source_block           receptor16_DABCO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        ' C26 H52 N6 S8 Zn2 '
_cod_database_code               7008035