An Unusual 1D Manganese Azido Complex with Novel EO/EO/EO/EE Coordination Mode: Synthesis, Structure, and Magnetic Properties
Fu-Chen Liu; Yong-Fei Zeng; Jiong-Peng Zhao; Bo-Wen Hu; Xian-He Bu; Joan Ribas; Joan Cano; Inorganic Chemistry 46 (2007) 1520–1522; doi:10.1021/ic061892s

data_4307397
_publ_section_title
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An Unusual 1D Manganese Azido Complex with Novel EO/EO/EO/EE Coordination
Mode: Synthesis, Structure, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1520
_journal_page_last               1522
_journal_paper_doi               10.1021/ic061892s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C24 H16 Mn2 N16'
_chemical_formula_weight         638.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.593(4)
_cell_angle_beta                 107.180(4)
_cell_angle_gamma                116.760(3)
_cell_formula_units_Z            2
_cell_length_a                   10.286(2)
_cell_length_b                   11.324(3)
_cell_length_c                   13.701(3)
_cell_measurement_temperature    294(2)
_cell_volume                     1318.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7340
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.007
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.18
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_exptl_crystal_size_min          0.12
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+1.1394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                3410
_reflns_number_total             5217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061892ssi20061209_101246.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1318.3(5)
_cod_database_code               4307397