Design and structural analysis of interpenetrated 3-D co-ordination networks formed by self-assembly using tetrapyridinoocyclophane and silver cations
Cédric Klein; Ernest Graf; Mir Wais Hosseini; André De Cian; New J. Chem. 25 (2001) 207–209; doi:10.1039/b008259g

data_7051049
_publ_section_title
;
 Design and structural analysis of interpenetrated 3-D co-ordination
 networks formed by self-assembly using tetrapyridinoocyclophane and
 silver cations
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              207
_journal_page_last               209
_journal_paper_doi               10.1039/b008259g
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C60 H60 N4'
_chemical_formula_sum            'C60 H60 N4'
_chemical_formula_weight         837.17
_space_group_IT_number           114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.669(1)
_cell_length_b                   15.669(1)
_cell_length_c                   11.4392(4)
_cell_measurement_reflns_used    6066
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     2808.5(3)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_details
;
   6066 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  35. mm.
 Scan angle =  2.0 deg 1 scans of   40 sec per frame.
 Data collection was divided into  2 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    6.00 Omega =    0.00 Kappa =    0.00   50 frames
 Set 2 Theta =   -6.00 Kappa =  117.00 Phi   =    0.00   17 frames
 Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6066
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.99
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.267
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39,876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.938
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.150
_refine_ls_R_factor_gt           0.084
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+1.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.302
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                890
_reflns_number_total             1903
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b008259g.txt
_cod_data_source_block           st574A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0004
Fo^4^)+1.0' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+1.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2808.6(5)
_cod_original_sg_symbol_Hall     ' P -4 2n'
_cod_database_code               7051049