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_1544009
_publ_section_title
;
 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_sum            'C58.2 H68.4 Cl3.04 Mn3 O9.92'
_chemical_formula_weight         1199.24
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.080(6)
_cell_length_b                   11.657(3)
_cell_length_c                   23.525(7)
_cell_measurement_reflns_used    22941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39
_cell_measurement_theta_min      2
_cell_volume                     5564(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.877
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            75922
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         38.67
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2495
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.65
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         27795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0386
_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^)+(0.015P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                15528
_reflns_number_total             27795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-458-464-2.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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 4624 2016-04-14 12:54:50Z antanas 

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_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C58.20 H68.40 Cl3.04 Mn3 O9.92'
_cod_database_code               1544009