Heteropolymetallic Supramolecular Solid-State Architectures Constructed from [Cr(AA)(C2O4)2]-Tectons, and Sustained by Coordinative, Hydrogen Bond and π−π Stacking Interactions (AA = 2,2‘-Bipyridine; 1,10-Phenanthroline)
Marinescu, Gabriela; Andruh, Marius; Julve, Miguel; Lloret, Francesc; Llusar, Rosa; Uriel, Santiago; Vaissermann, Jacqueline; Crystal Growth & Design 5 (2005) 261–; doi:10.1021/cg049944g

data_4505070
_publ_section_title
;
 Heteropolymetallic Supramolecular Solid-State Architectures Constructed
 from [Cr(AA)(C2O4)2]-Tectons, and Sustained by Coordinative, Hydrogen
 Bond and \p&#x2212;\p Stacking Interactions (AA = 2,2&#x2018;-Bipyridine;
 1,10-Phenanthroline)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              261
_journal_paper_doi               10.1021/cg049944g
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C32 H20 Ba Cr2 N4 O18'
_chemical_formula_weight         989.86
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.520(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7608(12)
_cell_length_b                   21.176(4)
_cell_length_c                   21.462(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3478.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21924
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.823
_exptl_absorpt_correction_T_max  1.955418
_exptl_absorpt_correction_T_min  1.361971
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                4650
_reflns_number_total             7105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049944gsi20040205_063033.cif
_cod_data_source_block           str151m
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3478.5(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4505070