Electronic Relaxation Phenomena Following 57Co(EC)57Fe Nuclear Decay in [MnII(terpy)2](ClO4)2.1/2H2O and in the Spin Crossover Complexes [CoII(terpy)2]X2.nH2O (X = Cl and ClO4): A Mössbauer Emission Spectroscopic Study
Hiroki Oshio; Hartmut Spiering; Vadim Ksenofontov; Franz Renz; Philipp Gütlich; Inorganic Chemistry 40 (2001) 1143–1150; doi:10.1021/ic000714a

data_4319352
_publ_section_title
;
 Electronic Relaxation Phenomena Following 57Co(EC)57Fe Nuclear Decay in
 [MnII(terpy)2](ClO4)2.1/2H2O and in the Spin Crossover Complexes
 [CoII(terpy)2]X2.nH2O (X = Cl and ClO4): A M\"ossbauer Emission
 Spectroscopic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1143
_journal_page_last               1150
_journal_paper_doi               10.1021/ic000714a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30 H22 Cl2 Mn N6 O9'
_chemical_formula_weight         736.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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            4
_cell_length_a                   8.8079(3)
_cell_length_b                   8.8079(3)
_cell_length_c                   40.035(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3105.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            14511
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.539
_refine_ls_shift/su_mean         0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+3.0103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                5738
_reflns_number_total             6075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000714a_2.cif
_cod_data_source_block           '[Mn(terpy)3](ClO4)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3105.8(2)
_cod_database_code               4319352