New Alternating Ferro- and Antiferromagnetic One-Dimensional Complexes. Synthesis, Characterization, Crystal Structure, and Magnetic Properties of [M(4,4'-dimethylbipyridine)(N3)2]n [M = Cu(II), Mn(II), Ni(II), Fe(II)]
Hao-Yu Shen; Wei-Ming Bu; En-Qing Gao; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Geng-Lin Wang; Inorganic Chemistry 39 (2000) 396–400; doi:10.1021/ic990338y

data_4300017
_publ_section_title
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New Alternating Ferro- and Antiferromagnetic One-Dimensional Complexes.
Synthesis, Characterization, Crystal Structure, and Magnetic Properties of
[M(4,4'-dimethylbipyridine)(N3)2]n [M = Cu(II), Mn(II), Ni(II), Fe(II)]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              396
_journal_page_last               400
_journal_paper_doi               10.1021/ic990338y
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H12 Cu N8'
_chemical_formula_weight         331.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                113.485(11)
_cell_angle_beta                 101.399(13)
_cell_angle_gamma                101.897(12)
_cell_formula_units_Z            2
_cell_length_a                   7.9903(12)
_cell_length_b                   9.3545(9)
_cell_length_c                   10.754(2)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.37
_cell_measurement_theta_min      4.45
_cell_volume                     685.4(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2844
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        7.87
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1297
_refine_ls_wR_factor_obs         0.1129
_reflns_number_observed          1686
_reflns_number_total             2304
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0000P] 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^)+(0.0633P)^2^+0.0000P] 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_database_code               4300017