A three-dimensional nanoporous flexible network of ‘square-planar’ copper(ii) centres with an unusual topologyElectronic supplementary information (ESI) available: XRPD spectra. See http://www.rsc.org/suppdata/cc/b2/b202588d/
Carlucci, Lucia; Cozzi, Nicola; Ciani, Gianfranco; Moret, Massimo; Proserpio, Davide M.; Rizzato, Silvia; Chemical Communications  (2002) 1354–; doi:10.1039/b202588d

data_7114017
_publ_section_title
;
 A three-dimensional nanoporous flexible network of
 &#x2018;square-planar&#x2019; copper(ii) centres with an unusual
 topologyElectronic supplementary information (ESI) available: XRPD
 spectra. See http://www.rsc.org/suppdata/cc/b2/b202588d/
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1354
_journal_paper_doi               10.1039/b202588d
_journal_year                    2002
_chemical_formula_sum            'C24 H22 Cl4 Cu F6 N4 O7 S2'
_chemical_formula_weight         861.92
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.484(8)
_cell_length_b                   28.484(8)
_cell_length_c                   18.219(7)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     14782(8)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      203(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39938
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        10
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colum
_exptl_crystal_F_000             6928
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_obs          0.0826
_refine_ls_shift/su_max          0.554
_refine_ls_shift/su_mean         0.070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1168P)^2^+136.5155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2550
_refine_ls_wR_factor_obs         0.2307
_reflns_number_observed          2634
_reflns_number_total             3281
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b202588d.txt
_cod_data_source_block           net97
_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      I41/acd
_cod_database_code               7114017
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        43