Constructing anhydrous halide bridged manganese(II) clusters: Synthesis, structures and magnetic properties
Utko Jozef; Canaj Angelos B.; Milios Constantinos J.; Dobrzynska Danuta; Pawlus, Katarzyna; Mikołajczyk, Alicja; Lis, Tadeusz; Inorganica Chimica Acta  (2014) 458–464; doi:10.1016/j.ica.2013.09.017

data_1544011
_publ_section_title
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 Constructing anhydrous halide bridged manganese(II) clusters: Synthesis,
 structures and magnetic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              458
_journal_page_last               464
_journal_paper_doi               10.1016/j.ica.2013.09.017
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'C104 H108 Cl5 K Mn4 O14'
_chemical_formula_sum            'C104 H108 Cl5 K Mn4 O14'
_chemical_formula_weight         2018.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.388(4)
_cell_length_b                   28.901(8)
_cell_length_c                   23.224(6)
_cell_measurement_reflns_used    13193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     9537(5)
_computing_cell_refinement
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection
'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Xcalibur with Onyx CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56408
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.83
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         26707
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.016P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                13902
_reflns_number_total             26707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-458-464-4.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.017' was changed to
'10.1016/j.ica.2013.09.017'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        9537(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1544011