Solvothermal synthesis of [Cr10(μ-O2CMe)10(μ-OR)20] ‘chromic wheels’ with antiferromagnetic (R = Et) and ferromagnetic (R = Me) Cr(iii)···Cr(iii) interactions
McInnes, Eric J. L.; Anson, Christopher; Powell, Annie K.; Thomson, Andrew J.; Poussereau, Sandrine; Sessoli, Roberta; Chemical Communications  (2001) 89–; doi:10.1039/b007773i

data_7115103
_publ_section_title
;
 Solvothermal synthesis of [Cr10(\m-O2CMe)10(\m-OR)20] &#x2018;chromic
 wheels&#x2019; with antiferromagnetic (R = Et) and ferromagnetic (R = Me)
 Cr(iii)&#x00B7;&#x00B7;&#x00B7;Cr(iii) interactions
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              89
_journal_paper_doi               10.1039/b007773i
_journal_year                    2001
_chemical_formula_sum            'C60 H130 Cr10 O40'
_chemical_formula_weight         2011.64
_chemical_name_systematic
; 
 cyclo-decakis-[\m-ethanoato-bis-(-\m-ethoxy)chromium(III)]  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.037(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.446(2)
_cell_length_b                   16.052(3)
_cell_length_c                   28.659(4)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.37
_cell_measurement_theta_min      2.54
_cell_volume                     4344.8(14)
_computing_cell_refinement       'XSCANS (Siemens, 1995)'
_computing_data_collection       'XSCANS (Siemens, 1995)'
_computing_data_reduction        'XSCANS (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL/PC 5.03 (Siemens, 1995)'
_computing_publication_material  'XCIF in SHELXTL/PC 5.03 (Siemens, 1995)'
_computing_structure_refinement  'XL in SHELXTL/PC 5.03 (Siemens, 1995)'
_computing_structure_solution    'XS in SHELXTL/PC 5.03 (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.1251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   SHELXTL
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7645
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1840
_refine_ls_R_factor_gt           0.0820
_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^)+(0.1337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2634
_reflns_number_gt                3533
_reflns_number_total             7645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007773i.txt
_cod_data_source_block           eric4
_cod_original_sg_symbol_H-M      'P 1 2(1)/n 1'
_cod_database_code               7115103