Interlinked molecular squares with [Cu(2,2′-bipy)]2+ corners generating a three-dimensional network of unprecedented topological type
Carlucci, Lucia; Ciani, Gianfranco; Proserpio, Davide M.; Rizzato, Silvia; Chemical Communications  (2001) 1198–; doi:10.1039/b103736f

data_7114678
_publ_section_title
;
 Interlinked molecular squares with [Cu(2,2&#x2032;-bipy)]2+ corners
 generating a three-dimensional network of unprecedented topological type
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1198
_journal_paper_doi               10.1039/b103736f
_journal_year                    2001
_chemical_formula_sum            'C44 H57 B3 Cl Cu2 F12 N8 O8.5'
_chemical_formula_weight         1256.94
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   21.479(2)
_cell_length_b                   21.479(2)
_cell_length_c                   29.303(3)
_cell_measurement_reflns_used    917
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.
_cell_measurement_theta_min      2.
_cell_volume                     13519(2)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      223(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25456
_diffrn_reflns_theta_full        24.03
_diffrn_reflns_theta_max         24.
_diffrn_reflns_theta_min         2.
_diffrn_standards_decay_%        2
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube-like
_exptl_crystal_F_000             5144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5073
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_obs          0.0982
_refine_ls_shift/su_max          0.641
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1617P)^2^+82.2720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3268
_refine_ls_wR_factor_obs         0.2450
_reflns_number_observed          2933
_reflns_number_total             5073
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103736f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      I-42d
_cod_original_formula_sum        'C44 H57 B3 Cl Cu2 F12 N8 O8.50'
_cod_database_code               7114678
_exptl_absorpt_correction_nazim  4.94
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        54