Manganese(II) Triphenylacetate Hydrate, a Manganese(II) Complex with a Chain Structure
Yaukey, Tammy S.; Steward, Omar W.; Chang, Shih-Chi; Acta Crystallographica Section C 54 (1998) 1081–1083; doi:10.1107/S0108270198003126

data_2007495
_publ_section_title
;
 Manganese(II) Triphenylacetate Hydrate, a Manganese(II) Complex with a
 Chain Structure
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1081
_journal_page_last               1083
_journal_paper_doi               10.1107/S0108270198003126
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C40 H34 Mn O6 '
_chemical_formula_iupac          '[Mn2 (C20 H15 O2)4 (H2 O1)4]'
_chemical_formula_moiety         'C80 H68 Mn2 O12 '
_chemical_formula_structural     '[Mn(C10H15O2)4(H2O)4]n'
_chemical_formula_sum            'C80 H68 Mn2 O12'
_chemical_formula_weight         1331.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                94.740(10)
_cell_angle_beta                 96.720(10)
_cell_angle_gamma                87.190(10)
_cell_formula_units_Z            2
_cell_length_a                   14.766(2)
_cell_length_b                   24.223(5)
_cell_length_c                   9.2390(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      38.9
_cell_measurement_theta_min      30.1
_cell_volume                     3268.1(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
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_computing_structure_solution    'SIR92  (Altomare et al., 1994)'
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -31
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15569
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        3.77
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'(TEXSAN; Molecular Structure Corporation, 1992)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w= 4F^2^/\s^2^(F^2^)'
_refine_ls_wR_factor_obs         .052
_reflns_number_observed          8682
_reflns_number_total             14988
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1373.cif
_cod_data_source_block           bk1373
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 162 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3268.2(10)
_cod_original_formula_sum        'C80 H68 Mn2 O12 '
_cod_database_code               2007495