Solid-State Aggregation of Metallacyclophane-Based MnIICuII One-Dimensional Ladders
Jesús Ferrando-Soria; Thais Grancha; Jorge Pasán; Catalina Ruiz-Pérez; Laura Cañadillas-Delgado; Yves Journaux; Miguel Julve; Joan Cano; Francesc Lloret; Emilio Pardo; Inorganic Chemistry 51 (2012) 7019–7021; doi:10.1021/ic300953n

data_4329658
_publ_contact_author_address
;
 Laboratorio de Rayos X y Materiales Moleculares
 Dpto. F\'isica Fundamental II. Facultad de F\'isica
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_name        'Professor Catalina Ruiz-P\'erez'
_publ_section_title
;
 Solid-State Aggregation of Metallacyclophane-Based MnIICuII
 One-Dimensional Ladders
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7019
_journal_page_last               7021
_journal_paper_doi               10.1021/ic300953n
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C120 H188.5 Cu8 Mn12 N24 O137.5'
_chemical_formula_weight         5335.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.470(3)
_cell_length_b                   18.537(4)
_cell_length_c                   37.982(8)
_cell_measurement_temperature    293(2)
_cell_volume                     10188(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'mxcube (Gabadinho & McSweeney, 2010'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'HUBER ADSC Q210r CCD detector'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73800
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            108050
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.27
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.8523
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            pale_green
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       prism
_exptl_crystal_F_000             5417
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.086
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.504(17)
_refine_ls_extinction_coef       0.060(3)
_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_ref   1.725
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1541
_refine_ls_number_reflns         20916
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.771
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3493
_refine_ls_wR_factor_ref         0.3521
_reflns_number_gt                20305
_reflns_number_total             20916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300953n_si_002.cif
_cod_data_source_block           compound1
_cod_original_formula_sum        'C120 H188.50 Cu8 Mn12 N24 O137.50'
_cod_database_code               4329658