A Magnetically Coupled Three-Dimensional (Terephthalato)manganese(II) Network
Chang Seop Hong; Youngkyu Do; Inorganic Chemistry 36 (1997) 5684–5685; doi:10.1021/ic9711527

data_4323716
_publ_section_title
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 A Magnetically Coupled Three-Dimensional (Terephthalato)manganese(II)
 Network
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5684
_journal_page_last               5685
_journal_paper_doi               10.1021/ic9711527
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C16 H16 Mn N4 O4'
_chemical_formula_weight         383.27
_chemical_name_common            '[Mn(5-methylpyrazole)2(tp)]n'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 71.466(11)
_cell_angle_gamma                71.465(15)
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_cell_length_a                   9.8345(11)
_cell_length_b                   10.023(2)
_cell_length_c                   10.0181(15)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.395
_cell_measurement_theta_min      10.80
_cell_volume                     846.2(3)
_computing_cell_refinement       'CAD4 SGI version'
_computing_data_collection       'CAD4 SGI version'
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_computing_molecular_graphics    ORTEP
_computing_publication_material  'WordProcess ver. 7.0'
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_computing_structure_solution    'SIR92 PROGRAM'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enarf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       omega/2thetha
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            white
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_exptl_crystal_F_000             394
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.5645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1128
_refine_ls_wR_factor_obs         0.1098
_reflns_number_observed          2572
_reflns_number_total             2787
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9711527.cif
_cod_data_source_block           mnmpy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.5645P] 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^)+(0.0695P)^2^+0.5645P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        846.2(2)
_cod_database_code               4323716