Metal-directed self-assembly of bimetallic dithiocarbamate transition metal cryptands and their binding capabilities
Beer, Paul D.; Berry, Neil G.; Cowley, Andrew R.; Hayes, Elizabeth J.; Oates, Edward C.; Wong, Wallace W. H.; Chemical Communications (Cambridge, United Kingdom)  (2003) 2408–2409; doi:10.1039/b308629a

data_7113819
_publ_section_title
;
 Metal-directed self-assembly of bimetallic dithiocarbamate transition
 metal cryptands and their binding capabilities
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   19
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2408
_journal_page_last               2409
_journal_paper_doi               10.1039/b308629a
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         ' C48 H68 N8 Ni2 O4 S8, C2 H3 N '
_chemical_formula_sum            'C50 H71 N9 Ni2 O4 S8'
_chemical_formula_weight         1236.08
_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
_cell_angle_alpha                90
_cell_angle_beta                 102.058(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.0525(6)
_cell_length_b                   19.3859(4)
_cell_length_c                   9.4251(2)
_cell_measurement_reflns_used    45757
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     6084.6(2)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.057
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            45757
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.12
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' green '
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             2606.022
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0330
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4758
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.006671
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
3.74    -.883     2.72
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0524
_reflns_limit_h_max              43
_reflns_limit_h_min              -44
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                4758
_reflns_number_total             7118
_reflns_threshold_expression     >3.00\s(I)
_cod_duplicate_entry             7104827
_cod_data_source_file            b308629a.txt
_cod_data_source_block           ARC139
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C50 H71 N9 Ni2 O4 S8 '
_cod_database_code               7113819