Polymeric (Aqua-1κ<i>O</i>)bis[(<i>R</i>,<i>R</i>)-tartrato-1κ^2^<i>O</i>^1^,<i>O</i>^2^:2κ^2^<i>O</i>^3^,<i>O</i>^4^]dimanganese(II) Trihydrate
Ruiz-Pérez, C.; Hernández-Molina, M.; González-Silgo, C.; López, T.; Yanes, C.; Solans, X.; Acta Crystallographica Section C 52 (1996) 2473–2475; doi:10.1107/S0108270196006427

data_2005519
_publ_section_title
;Polymeric
 (Aqua-1\k<i>O</i>)bis[(<i>R</i>,<i>R</i>)-tartrato-1\k^2^<i>O</i>^1^,<i>O</i>^2^:2\k^2^<i>O</i>^3^,<i>O</i>^4^]dimanganese(II)
 Trihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2473
_journal_page_last               2475
_journal_paper_doi               10.1107/S0108270196006427
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mn2 (C4 H2 O6)2 (H2 O)] , 3H2 O'
_chemical_formula_moiety         'C8 H6 O13 Mn2 3H2 O'
_chemical_formula_sum            'C8 H12 Mn2 O16'
_chemical_formula_weight         474.04
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 99.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.003(2)
_cell_length_b                   11.142(3)
_cell_length_c                   7.568(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     748.7(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CFEO (Solans, 1978)'
_computing_molecular_graphics
'PC version of ORTEP (Brueggemann & Schmid, 1990)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.26
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2430
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.71
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.22
_refine_diff_density_min         -1.68
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_coef       0.0065
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     238
_refine_ls_number_reflns         1886
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         -0.069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.1514P)^2^+2.51P] where [max(F~o~^2^,0)+2F~o~^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2053
_reflns_number_observed          1886
_reflns_number_total             2283
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1155.cif
_cod_data_source_block           ka1155a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~^2^)+(0.1514P)^2^+2.51P] where
[max(F~o~^2^,0)+2F~o~^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^(F~o~^2^)+(0.1514P)^2^+2.51P] where
[max(F~o~^2^,0)+2F~o~^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_database_code               2005519