(2,2'-Bipyridine-<i>N</i>,<i>N</i>')(7-oxabicyclo[2.2.1]heptane-2-<i>exo</i>,3-<i>exo</i>-dicarboxylato-κ^3^<i>O</i>^2,3,7^)manganese(II)‒7-oxabicyclo[2.2.1]heptane-2-<i>exo</i>,3-<i>exo</i>-dicarboxylic acid‒water (1/1/1)
Baumeister, Ute; Hartung, Helmut; Kaplonek, Roland; Acta Crystallographica Section C 55 (1999) 715–717; doi:10.1107/S0108270198018095

data_2008470
_publ_section_title
;(2,2'-Bipyridine-<i>N</i>,<i>N</i>')(7-oxabicyclo[2.2.1]heptane-2-<i>exo</i>,3-<i>exo</i>-dicarboxylato-\k^3^<i>O</i>^2,3,7^)manganese(II)--7-oxabicyclo[2.2.1]heptane-2-<i>exo</i>,3-<i>exo</i>-dicarboxylic
 acid--water (1/1/1)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              715
_journal_page_last               717
_journal_paper_doi               10.1107/S0108270198018095
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Mn (C8 H8 O5) (C10 H8 N2)], C8 H10 O5, H2 O'
_chemical_formula_moiety         'C18 H16 Mn1 N2 O5, C8 H10 O5, H2 O'
_chemical_formula_sum            'C26 H28 Mn N2 O11'
_chemical_formula_weight         599.44
_chemical_melting_point          'decomposition > 500 K'
_chemical_name_systematic
;
7-oxa-bicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylato-(2,2'-bipyridine-N,N')
manganese(II) 7-oxa-bicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylic acid
monohydrate
;
_chemical_temperature_decomposition_gt 500
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.245(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0311(16)
_cell_length_b                   24.574(3)
_cell_length_c                   8.9357(11)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      8.5
_cell_volume                     2607.5(6)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED  (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'XP/PC (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'Stoe STADI4 four-circle'
_diffrn_measurement_method
;
scan width (\w) = 1.02-1.23\%, scan ratio 2\q:\w = 1.00,
I(Net) and \s(I) calculated according to Blessing (1987)
;
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15166
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.326
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.6916P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.123
_reflns_number_gt                4904
_reflns_number_total             7583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1307.cif
_cod_data_source_block           ka1307
_cod_depositor_comments
;
'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value had been
'decomposition > 500 K'. The value 'decomposition > 500 K' was changed 
to '500' - the value should be numeric and without a unit designator.

Adriana Da\<skevi\<c, 2011-06-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.6916P] 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^)+(0.0405P)^2^+0.6916P] 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        2607.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008470