Reversible Single-Crystal-to-Single-Crystal Cross-Linking of a Ribbon of Cobalt Citrate Cubanes To Form a 2D Net
Javier Campo; Larry R. Falvello; Isabel Mayoral; Fernando Palacio; Tatiana Soler; Milagros Tomás; Journal of the American Chemical Society 130 (2008) 2932–2933; doi:10.1021/ja711040s

data_4107538
_publ_section_title
;
 Reversible Single-Crystal-to-Single-Crystal Cross-Linking of a Ribbon of
 Cobalt Citrate Cubanes To Form a 2D Net
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2932
_journal_page_last               2933
_journal_paper_doi               10.1021/ja711040s
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C48 H86 Co14 Cs4 O83'
_chemical_formula_weight         3347.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.734(5)
_cell_angle_beta                 95.682(4)
_cell_angle_gamma                115.790(5)
_cell_formula_units_Z            1
_cell_length_a                   11.4050(5)
_cell_length_b                   13.0515(9)
_cell_length_c                   18.4855(9)
_cell_measurement_reflns_used    10838
_cell_measurement_temperature    303(1)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      5.08
_cell_volume                     2370.3(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction Ltd., 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Ltd., 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction Ltd., 2006)

;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      303(1)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S3'
_diffrn_measurement_method       '\f- and \w-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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37985
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.023
_exptl_absorpt_correction_T_max  1.2761
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSPACK in CrysAlis RED (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_description       plate
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.173
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+14.7164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                7356
_reflns_number_total             10793
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja711040s-file009.cif
_cod_data_source_block           Compound2
_cod_original_cell_volume        2370.3(2)
_cod_database_code               4107538