Tris(8-quinolinolato-<i>N</i>,<i>O</i>)manganese(III) Ethanol Solvate
Xiong, R.-G.; You, X.-Z.; Wu, Q.-J.; Huang, X.-Y.; Acta Crystallographica Section C 51 (1995) 1978–1980; doi:10.1107/S0108270195005373

data_2004033
_publ_section_title
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 Tris(8-quinolinolato-<i>N</i>,<i>O</i>)manganese(III) Ethanol Solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1978
_journal_page_last               1980
_journal_paper_doi               10.1107/S0108270195005373
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C29 H24 Mn N3 O4'
_chemical_formula_weight         533.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 95.29(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.103(4)
_cell_length_b                   13.223(7)
_cell_length_c                   17.079(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.75
_cell_measurement_theta_min      14.09
_cell_volume                     2496.8(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0087
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4749
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type
'empirical, \y scans (Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.34
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2222
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.05
_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         0.069
_reflns_number_observed          2304
_reflns_number_total             4646
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1177.cif
_cod_data_source_block           mu1177a
_cod_depositor_comments
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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        2497(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004033