A Linear Trinuclear Ni^II^–Mn^II^–Ni^II^ Complex with a μ-Acetato Bridge: Bis{(μ-acetato)[μ-bis(salicylidene)-1,3-propanediaminato](<i>N</i>,<i>N</i>-dimethylformamide)nickel(II)}manganese(II)
Ercan, Filiz; Atakol, Orhan; Acta Crystallographica Section C 54 (1998) 1268–1270; doi:10.1107/S0108270198003679

data_2007620
_publ_section_title
;A Linear Trinuclear Ni^II^--Mn^II^--Ni^II^ Complex with a \m-Acetato Bridge:
 Bis{(\m-acetato)[\m-bis(salicylidene)-1,3-propanediaminato](<i>N</i>,<i>N</i>-dimethylformamide)nickel(II)}manganese(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1268
_journal_page_last               1270
_journal_paper_doi               10.1107/S0108270198003679
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety
'[Mn Ni2 (C2 H3 O2)2 (C3 H7 NO)2 (C17 H16 N2 O2)2]'
_chemical_formula_sum            'C44 H52 Mn N6 Ni2 O10'
_chemical_formula_weight         997.30
_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_type_scat_source           IntTabIV
_cell_angle_alpha                112.37(3)
_cell_angle_beta                 100.77(3)
_cell_angle_gamma                90.20(3)
_cell_formula_units_Z            1
_cell_length_a                   9.614(4)
_cell_length_b                   10.664(4)
_cell_length_c                   12.260(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1138.0(8)
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in MolEN'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'SIMPEL in MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4862
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.15
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             519
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.10
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3569
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sF^2^+(0.02F)^2^+0.10]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .040
_reflns_number_observed          3569
_reflns_number_total             4604
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            fr1111.cif
_cod_data_source_block           NIMNAST
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\sF^2^+(0.02F)^2^+0.10]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\sF^2^+(0.02F)^2^+0.10]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1137.9(4)
_cod_database_code               2007620