Synthesis, structural, magnetic, DFT calculations and CShM studies of three new pentanuclear Mn(II) clusters.
Mandal, T. N.; Roy, S.; Konar, S.; Jana, A.; Das, K.; Ray, S.; Gupta, S.; Saha, R.; El Fallah, M. S.; Tercero, J.; Butcher, R. J.; Chatterjee, S.; Kar, S. K.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 413–423; doi:10.1039/c1dt11458a

data_7017790
_publ_section_title
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 Synthesis, structural, magnetic, DFT calculations and CShM studies of
 three new pentanuclear Mn(II) clusters.
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_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              413
_journal_page_last               423
_journal_paper_doi               10.1039/c1dt11458a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C72 H72 Mn5 N30 O6, 4(Cl O4), (H2 O)'
_chemical_formula_sum            'C72 H74 Cl4 Mn5 N30 O23'
_chemical_formula_weight         2144.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.257(6)
_cell_angle_beta                 88.790(6)
_cell_angle_gamma                61.571(5)
_cell_formula_units_Z            2
_cell_length_a                   13.832(6)
_cell_length_b                   14.491(6)
_cell_length_c                   25.245(11)
_cell_measurement_reflns_used    57068
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.8
_cell_measurement_theta_min      0.8
_cell_volume                     4449(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            50768
_diffrn_reflns_theta_full        30.75
_diffrn_reflns_theta_max         30.75
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.9094
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2194
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
SQUEEZE was used to remove the contributions of a water solvent molecule.

;
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         27211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+3.6459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                21031
_reflns_number_total             27211
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt11458a.txt
_cod_data_source_block           sksr37a
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017790
_alert_response
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Alert C PLat 041, 044, 068, Calculated and Reported Values
for formula, denisty, molecular mass and F000 value.
Response
A water molecule was present as the solvent molecule which was
removed using SQUEEZE. Thus two hydrogen atoms and one oxygen atom
of water molecule were added to the chemical formula to adjust
the density, molecular mass and F000 value.
Results in the chemical_formula_moiety
C72 H72 Mn5 N30 O6, 4(Cl O4), (H2 O).

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