Geometric control of cage architecture; observation of ligand-selective behaviour in the structures of [{As2(NCy)4}2M4] (M = Na, Cu; Cy = C6H11)
Bashall, Alan; McPartlin, Mary; Beswick, Michael A.; Harron, Eilis A.; Hopkins, Alexander D.; Kidd, Sara J.; Raithby, Paul R.; Wright, Dominic S.; Steiner, Alexander; Chemical Communications  (1999) 1145–; doi:10.1039/a903010g

data_7110561
_publ_section_title
;
 Geometric control of cage architecture; observation of ligand-selective
 behaviour in the structures of [{As2(NCy)4}2M4] (M = Na, Cu; Cy = C6H11)
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1145
_journal_paper_doi               10.1039/a903010g
_journal_year                    1999
_chemical_formula_sum            'C48 H88 As4 N8 Na4'
_chemical_formula_weight         1168.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.883(5)
_cell_length_b                   37.424(8)
_cell_length_c                   11.980(9)
_cell_measurement_temperature    180(2)
_cell_volume                     11156(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.760
_diffrn_measured_fraction_theta_max 0.760
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.1373
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9314
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  0.7920
_exptl_absorpt_correction_T_min  0.7105
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.698
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.284
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2643
_reflns_number_gt                3488
_reflns_number_total             6096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903010gsup1.cif
_cod_data_source_block           dw9902
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7110561