Bis(μ-2-carboxymethyl-2-hydroxybutanedioato)bis[diaquamanganese(II)]–1,2-bis(pyridin-4-yl)ethane–water (1/1/2)
Hwang, In Hong; Kim, Pan-Gi; Kim, Cheal; Kim, Youngmee; Acta Crystallographica Section E 68 (2012) m1116–m1117; doi:10.1107/S1600536812032771

data_2235768
_publ_section_title
;
 Bis(\m-2-carboxymethyl-2-hydroxybutanedioato)bis[diaquamanganese(II)]--1,2-bis(pyridin-4-yl)ethane--water
 (1/1/2)
;
_journal_coeditor_code           BX2421
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1116
_journal_page_last               m1117
_journal_paper_doi               10.1107/S1600536812032771
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn2 (C6 H6 O7)2 (H2 O)4], C12 H12 N2, 2H2 O'
_chemical_formula_moiety         'C12 H20 Mn2 O18, C12 H12 N2, 2(H2 O)'
_chemical_formula_sum            'C24 H36 Mn2 N2 O20'
_chemical_formula_weight         782.43
_chemical_name_systematic
;
Bis(\m-2-carboxymethyl-2-hydroxybutanedioato)bis[diaquamanganese(II)]--
1,2-bis(pyridin-4-yl)ethane--water (1/1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                68.90(3)
_cell_angle_beta                 67.74(3)
_cell_angle_gamma                78.16(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3950(19)
_cell_length_b                   9.5880(19)
_cell_length_c                   10.252(2)
_cell_measurement_reflns_used    11909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.7
_cell_volume                     794.8(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4449
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.8430
_exptl_absorpt_correction_T_min  0.7187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.2356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                2780
_reflns_number_total             3048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2421.cif
_cod_data_source_block           I
_cod_original_cell_volume        794.8(3)
_cod_database_code               2235768
_cod_database_fobs_code          2235768