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_7017792
_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         'C90 H78 Mn5 N48 O6, 4(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C90 H84 Cl4 Mn5 N48 O25'
_chemical_formula_weight         2654.77
_chemical_name_systematic
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?
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.93(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.011(2)
_cell_length_b                   28.447(4)
_cell_length_c                   26.921(3)
_cell_measurement_reflns_used    71466
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.1
_cell_volume                     10937(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71466
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.8898
_exptl_absorpt_correction_T_min  0.8668
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             5365
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
SQUEEZE was used to remove the contributions of three solvent water molecule.
;
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1528
_refine_ls_number_reflns         20109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+57.0932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                13202
_reflns_number_total             20109
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt11458a.txt
_cod_data_source_block           cha
_cod_depositor_comments
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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.

'_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 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7017792
_alert_response
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Alert C CHEMW03, PLat 041, 043, 044, 068, Calculated and
Reported Values for formula, denisty, molecular mass and F000 value.
Response
Three water molecule was present as the solvent molecule which was
removed using SQUEEZE. Thus six hydrogen atoms and three oxygen atoms
of water molecules 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), 3(H2 O).

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