Syntheses, Crystal Engineering, and Magnetic Property of a Dicyanamide Bridged Three-Dimensional Manganese(II)-Nitronyl Nitroxide Coordination Polymer Derived from a New Radical
Hsin-Huang Lin; Sasankasekhar Mohanta; Chin-Jhan Lee; Ho-Hsiang Wei; Inorganic Chemistry 42 (2003) 1584–1589; doi:10.1021/ic025768u

data_4313267
_publ_section_title
;
 Syntheses, Crystal Engineering, and Magnetic Property of a Dicyanamide
 Bridged Three-Dimensional Manganese(II)-Nitronyl Nitroxide Coordination
 Polymer Derived from a New Radical
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1584
_journal_page_last               1589
_journal_paper_doi               10.1021/ic025768u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C14 H14 Mn N9 O2 S'
_chemical_formula_weight         427.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.015(2)
_cell_length_b                   12.6134(14)
_cell_length_c                   13.7652(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1912.5(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1925
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.829
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       0.0000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         -0.604
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.9165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1046
_refine_ls_wR_factor_obs         0.0962
_reflns_number_observed          1677
_reflns_number_total             1925
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025768usi20021121_125629.cif
_cod_data_source_block           tku1050
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.9165P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.9165P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1912.6(4)
_cod_original_formula_sum        'C14 H14 N9 O2 S Mn'
_cod_database_code               4313267