Discrete Polynuclear Manganese Nanorods: Syntheses, Crystal Structures and Magnetic Properties
Liu, Jian-Jun; Wang, Yao; Wu, Shu-Ting; Lin, Mei-Jin; Huang, Chang-Cang; Dai, Wenxin; RSC Advances  (2014) –; doi:10.1039/C4RA07015A

data_7217831
_publ_section_title
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 Discrete Polynuclear Manganese Nanorods: Syntheses, Crystal Structures
 and Magnetic Properties
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA07015A
_journal_year                    2014
_chemical_formula_moiety
'C90 H54 Mn5 N18 O18, 0.7(C6 H22 Mn N2 O6), 0.6(O)'
_chemical_formula_sum            'C94.2 H69.4 Mn5.7 N19.4 O22.8'
_chemical_formula_weight         2151.05
_chemical_name_systematic
; 
 ? 
;
_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                 94.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.205(2)
_cell_length_b                   33.209(7)
_cell_length_c                   14.952(3)
_cell_measurement_temperature    113(2)
_cell_volume                     6044(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48925
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2191
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
SQUEEZE removed about 7 disordered DMF molecules per unit cell. 
This value calculated based upon volume/count_electrons analysis.
;
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         13760
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1365P)^2^+8.0875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2740
_reflns_number_gt                10702
_reflns_number_total             13760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07015a2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6045(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C94.20 H69.40 Mn5.70 N19.40 O22.80'
_cod_database_code               7217831