Chloro[<i>N</i>,<i>N</i>'-ethylenebis(3-imino-1-phenyl-1-butanonato-<i>N</i>,<i>O</i>)]manganese(III), [MnCl(C~22~H~22~N~2~O~2~)]
Feng, Y.-L.; Liu, S.-X.; Acta Crystallographica Section C 52 (1996) 2768–2770; doi:10.1107/S0108270196006579

data_2005643
_publ_section_title
;Chloro[<i>N</i>,<i>N</i>'-ethylenebis(3-imino-1-phenyl-1-butanonato-<i>N</i>,<i>O</i>)]manganese(III),
 [MnCl(C~22~H~22~N~2~O~2~)]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2768
_journal_page_last               2770
_journal_paper_doi               10.1107/S0108270196006579
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mn Cl (C22 H22 N2 O2)]'
_chemical_formula_sum            'C22 H22 Cl Mn N2 O2'
_chemical_formula_weight         436.82
_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                93.43(2)
_cell_angle_beta                 94.44(2)
_cell_angle_gamma                110.890(9)
_cell_formula_units_Z            2
_cell_length_a                   10.914(2)
_cell_length_b                   13.287(2)
_cell_length_c                   7.317(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     984.0(4)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4107
_diffrn_reflns_theta_max         26.05
_diffrn_standards_decay_%        +-1.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2227
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0535
_reflns_number_observed          2227
_reflns_number_total             3892
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1098.cif
_cod_data_source_block           kh1098a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        984.0(3)
_cod_database_code               2005643