Aquachloro[bis(5-chlorosalicylidene)ethylenediaminato]manganese(III)
Horwitz, C. P.; Dailey, G. C.; Tham, F. S.; Acta Crystallographica Section C 51 (1995) 815–817; doi:10.1107/S0108270194012308

data_2003444
_publ_section_title
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 Aquachloro[bis(5-chlorosalicylidene)ethylenediaminato]manganese(III)
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              815
_journal_page_last               817
_journal_paper_doi               10.1107/S0108270194012308
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Mn Cl (C16 H12 Cl2 N2 O2 )(H2 O )]'
_chemical_formula_sum            'C16 H14 Cl3 Mn N2 O3'
_chemical_formula_weight         443.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90.0
_cell_angle_beta                 115.40(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.428(2)
_cell_length_b                   11.780(2)
_cell_length_c                   12.318(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      18.92
_cell_volume                     1760.1(5)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2587
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.7750
_exptl_absorpt_correction_T_min  0.7356
_exptl_absorpt_correction_type   'empirical (\y scans)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0829
_refine_ls_hydrogen_treatment
' H atoms riding with O---H 0.85 and C---H 0.96\%A'
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1902
_refine_ls_R_factor_obs          0.0311
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0007F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0416
_reflns_number_observed          1902
_reflns_number_total             2313
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            fg1002.cif
_cod_data_source_block           fg1002a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0007F^2^]'
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) +
0.0007F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1760.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H14 Cl3 Mn1 N2 O3 '
_cod_database_code               2003444