Mixed-Spin [2 x 2] Fe4 Grid Complex Optimized for Quantum Cellular Automata
Benjamin Schneider; Serhiy Demeshko; Sven Neudeck; Sebastian Dechert; Franc Meyer; Inorganic Chemistry 52 (2013) 13230–13237; doi:10.1021/ic4021838

data_4336765
_publ_contact_author_address
; Institut f\"ur Anorganische Chemie
  Georg-August-Universit\"at G\"ottingen
  Tammannstra\&se 4
  D-37077 G\"ottingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)3933063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)3933012
_publ_section_title
;
 Mixed-Spin [2 x 2] Fe4 Grid Complex Optimized for Quantum Cellular
 Automata
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13230
_journal_page_last               13237
_journal_paper_doi               10.1021/ic4021838
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C96 H68 Fe4 N24 4+, 4(B F4 -), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.784(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.7580(11)
_cell_length_b                   12.8141(4)
_cell_length_c                   26.9293(12)
_cell_measurement_reflns_used    35093
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.54
_cell_volume                     9118.4(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35093
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_correction_T_min  0.8063
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         8592
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                5367
_reflns_number_total             8592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4021838_si_002.cif
_cod_data_source_block           MeL4FeII4-BF44-bs52
_cod_original_cell_volume        9118.3(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4336765