An alternative to interpenetration whereby nets with large windows may achieve satisfactory space filling
Batten, Stuart R.; Hoskins, Bernard F.; Robson, Richard; Moubaraki, Boujemaa; Murray, Keith S.; Chemical Communications  (2000) 1095–; doi:10.1039/b002193h

data_7110934
_publ_contact_author
;
    Dr. R. Robson
    School of Chemistry
    University of Melbourne
    Parkville, Vic. 3052
    AUSTRALIA
;
_publ_section_title
;
 An alternative to interpenetration whereby nets with large windows may
 achieve satisfactory space filling
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1095
_journal_paper_doi               10.1039/b002193h
_journal_year                    2000
_chemical_formula_sum            'C62 H68 Cu6 N12 O26'
_chemical_formula_weight         1778.52
_chemical_name_systematic
; 
 tri(bicopper tetraacetate) bis(1,3,5-tri(4-pyridyl)-2,4,6-triazine)
bismethanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.47(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.976(1)
_cell_length_b                   30.996(5)
_cell_length_c                   15.559(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.04
_cell_measurement_theta_min      6.42
_cell_volume                     3724.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4MachS'
_diffrn_measurement_method       omega:2-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8827
_diffrn_reflns_theta_full        74.88
_diffrn_reflns_theta_max         74.88
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.7171
_exptl_absorpt_correction_type   Face-indexed
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.576
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+2.2725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                4340
_reflns_number_total             7634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002193hsup1.cif
_cod_data_source_block           cuoactpt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+2.2725P] 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^)+(0.0781P)^2^+2.2725P] 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      P2(1)/n
_cod_database_code               7110934