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_7114679
_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            'C45 H43 B3 Cl3 Cu2 F12 N8 O2.5'
_chemical_formula_weight         1229.73
_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                90.00
_cell_angle_beta                 111.424(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.457(5)
_cell_length_b                   40.814(17)
_cell_length_c                   14.502(6)
_cell_measurement_reflns_used    902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     6313(5)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14189
_diffrn_reflns_theta_full        24.01
_diffrn_reflns_theta_max         24.
_diffrn_reflns_theta_min         2.
_diffrn_standards_decay_%        10
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_obs          0.0851
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1795P)^2^+6.1792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2790
_refine_ls_wR_factor_obs         0.2436
_reflns_number_observed          3240
_reflns_number_total             4937
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103736f.txt
_cod_data_source_block           3
_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 2/c'
_cod_original_formula_sum        'C45 H43 B3 Cl3 Cu2 F12 N8 O2.50'
_cod_database_code               7114679
_exptl_absorpt_correction_nazim  2.85
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        20