<i>cis</i>-Dipyridine Complex of Bis(ω-nitroacetophenonato)manganese(II)
Hicke, S.; Mueller, T. E.; Falvello, L. R.; Acta Crystallographica Section C 52 (1996) 307–309; doi:10.1107/S0108270195008304

data_2004458
_publ_section_title
;
 <i>cis</i>-Dipyridine Complex of
 Bis(\w-nitroacetophenonato)manganese(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              307
_journal_page_last               309
_journal_paper_doi               10.1107/S0108270195008304
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mn (C8 H6 N O3)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C26 H22 Mn N4 O6'
_chemical_formula_structural     '(C8 H6 N O3)2 Mn (C5 H5 N)2'
_chemical_formula_sum            'C26 H22 Mn N4 O6'
_chemical_formula_weight         541.42
_chemical_name_common            'Mn(\w-nap)~2~ dipyridine adduct'
_chemical_name_systematic
;
 bis(\w-nitroacetophenonato)Mn(II) cis-dipyridine adduct
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.847(2)
_cell_length_b                   12.2000(10)
_cell_length_c                   15.981(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      11.4
_cell_volume                     2598.7(6)
_computing_cell_refinement       CAD4-PC
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Nonius CAD4 4-circle diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2385
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0.22
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       'well-formed plate'
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         .270
_refine_diff_density_min         -.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.202
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.202
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_obs          0.0582
_refine_ls_shift/esd_max         -0.033
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.2622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1185
_refine_ls_wR_factor_obs         0.1040
_reflns_number_observed          1305
_reflns_number_total             2279
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1273.cif
_cod_data_source_block           cpd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.2622P] 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^)+(0.0364P)^2^+1.2622P] 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        2598.9(5)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2004458