One-Dimensional Coordination Polymers from Hexanuclear Manganese Carboxylate Clusters Featuring a {MnII4MnIII2(μ4-O)2} Core and Spacer Linkers
Iurii L. Malaestean; Victor Ch. Kravtsov; Manfred Speldrich; Galina Dulcevscaia; Yurii A. Simonov; Janusz Lipkowski; Arkady Ellern; Svetlana G. Baca; Paul Kögerler; Inorganic Chemistry 49 (2010) 7764–7772; doi:10.1021/ic100541m

data_4316358
_publ_section_title
;
 One-Dimensional Coordination Polymers from Hexanuclear Manganese
 Carboxylate Clusters Featuring a {MnII4MnIII2(\m4-O)2} Core and Spacer
 Linkers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7764
_journal_page_last               7772
_journal_paper_doi               10.1021/ic100541m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C52 H86 Mn6 N6 O24'
_chemical_formula_weight         1508.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-03-22 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.782(3)
_cell_length_b                   18.782(3)
_cell_length_c                   41.025(10)
_cell_measurement_temperature    173(2)
_cell_volume                     14472(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            37069
_diffrn_reflns_theta_full        20.83
_diffrn_reflns_theta_max         20.83
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.7803
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6256
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1640P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                2155
_reflns_number_total             3790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100541m_si_001_2.cif
_cod_data_source_block           53a
_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_sg_symbol_H-M      'I 41/a'
_cod_database_code               4316358