Synthesis and characterization of homo- and heterodinuclear M(II)-M'(III) (M(II) = Mn or Fe, M'(III) = Fe or Co) mixed-valence supramolecular pseudo-dimers. The effect of hydrogen bonding on spin state selection of M(II).
Brewer, Cynthia T.; Brewer, Greg; Butcher, Ray J.; Carpenter, Everett E.; Schmiedekamp, Ann M.; Schmiedekamp, Carl; Straka, Alison; Viragh, Carol; Yuzefpolskiy, Yevgeniy; Zavalij, Peter; Dalton transactions (Cambridge, England : 2003) 40 (2011) 181–194; doi:10.1039/c0dt01098g

data_7014720
_publ_section_title
;
 Synthesis and characterization of homo- and heterodinuclear
 M(II)-M'(III) (M(II) = Mn or Fe, M'(III) = Fe or Co) mixed-valence
 supramolecular pseudo-dimers. The effect of hydrogen bonding on spin
 state selection of M(II).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              181
_journal_page_last               194
_journal_paper_doi               10.1039/c0dt01098g
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C21 H30 Mn N10), 4(Cl O4), 3.4(H2 O)'
_chemical_formula_sum            'C42 H66.82 Cl4 Mn2 N20 O19.41'
_chemical_formula_weight         1414.21
_chemical_name_common            'Manganese perchlorate complex'
_chemical_name_systematic
;
Manganese perchlorate complex
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3957(4)
_cell_length_b                   18.3957(4)
_cell_length_c                   18.3957(4)
_cell_measurement_reflns_used    7615
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.2
_cell_volume                     6225.1(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      606,606,606
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'cactus needle'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0287317
_diffrn_orient_matrix_UB_12      0.0381476
_diffrn_orient_matrix_UB_13      -0.0259475
_diffrn_orient_matrix_UB_21      0.0368278
_diffrn_orient_matrix_UB_22      -0.0005254
_diffrn_orient_matrix_UB_23      0.0399772
_diffrn_orient_matrix_UB_31      0.0278297
_diffrn_orient_matrix_UB_32      -0.0387182
_diffrn_orient_matrix_UB_33      -0.0261116
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41661
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.71
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             2928
_exptl_crystal_id                Brewer
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.012P)^2^+6.04P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.823
_reflns_number_gt                3082
_reflns_number_total             3661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01098G.TXT
_cod_data_source_block           1349
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7014720
_diffrn_measurement_total_frames-ccd 1818
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.939
_diffrn_measurement_frame_time-ccd 33
_diffrn_measurement_total_time-ccd 20.28
_diffrn_measurement_frame_size-ccd 512