A binuclear manganese(II) complex, decaaqua(μ-1,2,4,5-benzenetetracarboxylato-<i>O</i>^1^:<i>O</i>^4^)dimanganese(II) hydrate
Deping Cheng; Yueqing Zheng; Jianli Lin; Duanjun Xu; Yuanzhi Xu; Acta Crystallographica Section C 56 (2000) 523–524; doi:10.1107/S0108270100000342

data_2010978
_publ_section_title
;A binuclear manganese(II) complex,
 decaaqua(\m-1,2,4,5-benzenetetracarboxylato-<i>O</i>^1^:<i>O</i>^4^)dimanganese(II)
 hydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              523
_journal_page_last               524
_journal_paper_doi               10.1107/S0108270100000342
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mn2 (C10 H2 O8 )(H2 O)10 ] , H2 O'
_chemical_formula_moiety         'C10 H22 Mn2 O18 , H2 O'
_chemical_formula_sum            'C10 H24 Mn2 O19'
_chemical_formula_weight         558.17
_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           SHELXL
_cell_angle_alpha                87.760(10)
_cell_angle_beta                 77.480(10)
_cell_angle_gamma                69.850(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5020(10)
_cell_length_b                   10.2860(10)
_cell_length_c                   11.2890(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1010.43(19)
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker AXS P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0174
_diffrn_reflns_av_sigmaI/netI    .0278
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5471
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  .546
_exptl_absorpt_correction_T_min  .476
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XPREP (Siemens, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      1.832(3)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             572
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .45
_refine_diff_density_max         .407
_refine_diff_density_min         -.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          .0344
_refine_ls_R_factor_obs          .0298
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.2541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0864
_refine_ls_wR_factor_obs         .0829
_reflns_number_gt                4045
_reflns_number_total             4628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1268.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.2541P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0505P)^2^+0.2541P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1010.43(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2010978