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_7014727
_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
'C21 H30 Mn N10, C21 H27 Co N10, 2(Cl O4), 0.66(H2 O)'
_chemical_formula_sum            'C42 H58.3 Cl2 Co Mn N20 O8.65'
_chemical_formula_weight         1166.56
_chemical_name_common            'Cobalt Manganese complex'
_chemical_name_systematic
;
Cobalt Manganese complex
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 92.904(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.327(4)
_cell_length_b                   12.677(2)
_cell_length_c                   20.069(3)
_cell_measurement_reflns_used    10261
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.2
_cell_volume                     5418.9(16)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 11.198
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      510,610,610,1200
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0112538
_diffrn_orient_matrix_UB_12      0.0738948
_diffrn_orient_matrix_UB_13      -0.0133185
_diffrn_orient_matrix_UB_21      0.0455413
_diffrn_orient_matrix_UB_22      0.0190190
_diffrn_orient_matrix_UB_23      0.0012731
_diffrn_orient_matrix_UB_31      0.0018558
_diffrn_orient_matrix_UB_32      -0.0199894
_diffrn_orient_matrix_UB_33      -0.0480653
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28552
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2422
_exptl_crystal_id                'CUA/Brewer CTBH25A at RT'
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.43(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     736
_refine_ls_number_reflns         9454
_refine_ls_number_restraints     317
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+19.P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.981
_reflns_number_gt                7067
_reflns_number_total             9454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01098G.TXT
_cod_data_source_block           1955
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        5419.0(15)
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C42 H58.30 Cl2 Co Mn N20 O8.65'
_cod_database_code               7014727
_diffrn_measurement_frame_width-ccd -0.30
_diffrn_measurement_total_frames-ccd 2930
_diffrn_measurement_frame_time-ccd 40
_diffrn_measurement_total_time-ccd 37.4
_diffrn_detector_distance-ccd    5.0000
_diffrn_measurement_frame_size-ccd 512