Bis(μ-bicyclo[2.2.1]hept-5-ene-2-<i>exo</i>,3-<i>exo</i>-dicarboxylato-κ^2^<i>O</i>,<i>O</i>':κ^2^<i>O</i>'',<i>O</i>''')bis[aqua(2,2'-bipyridine-<i>N</i>,<i>N</i>')manganese(II)] Monohydrate
Baumeister, Ute; Hartung, Helmut; Acta Crystallographica Section C 53 (1997) 1246–1248; doi:10.1107/S0108270197004757

data_2006507
_publ_section_title
;Bis(\m-bicyclo[2.2.1]hept-5-ene-2-<i>exo</i>,3-<i>exo</i>-dicarboxylato-\k^2^<i>O</i>,<i>O</i>':\k^2^<i>O</i>'',<i>O</i>''')bis[aqua(2,2'-bipyridine-<i>N</i>,<i>N</i>')manganese(II)]
 Monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1246
_journal_page_last               1248
_journal_paper_doi               10.1107/S0108270197004757
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Mn (C10 H8 N2) (H2 O) (C9 H8 O4)]2 , H2 O'
_chemical_formula_structural     '((Mn (C10 H8 N2) (H2 O))2 (C9 H8 O4)2) (H2 O)'
_chemical_formula_sum            'C38 H38 Mn2 N4 O11'
_chemical_formula_weight         836.60
_chemical_melting_point          'decomposition > 90_C'
_chemical_name_systematic
;
 Bis(\m-bicyclo[2.2.1]hept-5-ene-2-exo,3-exo-dicarboxylato-
 \k^2^O,O':\k^2^O'',O''')bis[aqua(2,2'-bipyridine-N,N')manganese(II)]
 Monohydrate
;
_chemical_temperature_decomposition_gt 363.15
_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                109.050(10)
_cell_angle_beta                 92.000(10)
_cell_angle_gamma                110.640(10)
_cell_formula_units_Z            1
_cell_length_a                   9.534(2)
_cell_length_b                   10.486(2)
_cell_length_c                   10.486(2)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      10.0
_cell_volume                     913.9(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    'XP/PC (Siemens, 1990)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe STADI4'
_diffrn_measurement_method       '\w/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10617
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .271
_refine_diff_density_min         -.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    'constr except H1W1, H1W2 refxyz'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_obs          .0316
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.0847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0840
_refine_ls_wR_factor_obs         .0768
_reflns_number_observed          3866
_reflns_number_total             5315
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1202.cif
_cod_data_source_block           k208
_cod_depositor_comments
;
'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value had been given
as 'decomposition > 90_C'. The value 'decomposition > 90_C' was changed
to '363.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Adriana Da\<skevi\<c, 2011-06-07
;
_cod_database_code               2006507