Supramolecular isomers in the same crystal: a new case involving two different types of layers polycatenated in the 3D architecture of [Cu(bix)2(SO4)]�7.5H2O [bix = 1,4-bis(imidazol-1-ylmethyl)benzene]
Carlucci, Lucia; Ciani, Gianfranco; Proserpio, Davide M.; Spadacini, Laura; CrystEngComm 6 (2004) 96–; doi:10.1039/b402935f

data_7204861
_publ_section_title
;
 Supramolecular isomers in the same crystal: a new case involving two
 different types of layers polycatenated in the 3D architecture of
 [Cu(bix)2(SO4)]&#xFFFD;7.5H2O [bix =
 1,4-bis(imidazol-1-ylmethyl)benzene]
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              96
_journal_paper_doi               10.1039/b402935f
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C28 H43 Cu N8 O11.5 S'
_chemical_formula_weight         771.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 102.008(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.548(11)
_cell_length_b                   18.524(8)
_cell_length_c                   16.469(8)
_cell_measurement_reflns_used    726
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      3
_cell_volume                     7027(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1433
_diffrn_reflns_av_sigmaI/netI    0.1385
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24638
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            darkblue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5061
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_obs          0.0884
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1435P)^2^+49.0031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2967
_refine_ls_wR_factor_obs         0.2300
_reflns_number_observed          2481
_reflns_number_total             5061
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b402935f.txt
_cod_data_source_block           2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C28 H43 Cu N8 O11.50 S'
_cod_database_code               7204861
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        43