A Mononuclear Manganese(III) Schiff Base Complex, [Mn(C~14~H~10~N~2~O~2~)(C~8~H~7~O~3~)(CH~4~O)]
Dutta, S.; Manivannan, V.; Giri Babu, L.; Pal, S.; Acta Crystallographica Section C 51 (1995) 813–815; doi:10.1107/S0108270194012151

data_2003484
_publ_section_title
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 A Mononuclear Manganese(III) Schiff Base Complex,
 [Mn(C~14~H~10~N~2~O~2~)(C~8~H~7~O~3~)(CH~4~O)]
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              813
_journal_page_last               815
_journal_paper_doi               10.1107/S0108270194012151
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C23 H21 Mn N2 O6'
_chemical_formula_weight         476.4
_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                77.28(5)
_cell_angle_beta                 75.93(5)
_cell_angle_gamma                69.39(5)
_cell_formula_units_Z            2
_cell_length_a                   7.595(5)
_cell_length_b                   10.146(6)
_cell_length_c                   15.005(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1038.2(12)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3958
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       parallelpiped
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.90
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3060
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0008F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0595
_reflns_number_observed          3060
_reflns_number_total             3654
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            mu1150.cif
_cod_data_source_block           mu1150a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0008F~o~^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~o~) + 0.0008F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003484