<i>catena</i>-Poly[[(4-methylbenzoato-κ<i>O</i>)manganese(II)]-μ-aqua-bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')[(4-methylbenzoato-κ<i>O</i>)manganese(II)]-bis(μ-<i>N</i>,<i>N</i>-diethylnicotinamide)-κ^2^<i>N</i>^3^:<i>O</i>;<i>O</i>:<i>N</i>^3^]
Hökelek, Tuncer; Dal, Hakan; Tercan, Barış; Çimen, Efdal; Necefoğlu, Hacali; Acta Crystallographica Section E 66 (2010) m734–m735; doi:10.1107/S1600536810020076

data_2226524
_publ_section_title
;
 <i>catena</i>-Poly[[(4-methylbenzoato-\k<i>O</i>)manganese(II)]-\m-aqua-bis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')[(4-methylbenzoato-\k<i>O</i>)manganese(II)]-bis(\m-<i>N</i>,<i>N</i>-diethylnicotinamide)-\k^2^<i>N</i>^3^:<i>O</i>;<i>O</i>:<i>N</i>^3^]
;
_journal_coeditor_code           IM2201
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m734
_journal_page_last               m735
_journal_paper_doi               10.1107/S1600536810020076
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn2 (C8 H7 O2)4 (C10 H14 N2 O)2 (H2 O)]'
_chemical_formula_moiety         'C52 H58 Mn2 N4 O11'
_chemical_formula_sum            'C52 H58 Mn2 N4 O11'
_chemical_formula_weight         1024.90
_chemical_name_systematic
;
<i>catena</i>-Poly[[(4-methylbenzoato-\k<i>O</i>)manganese(II)]-\m-aqua-
bis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')[(4-methylbenzoato-
\k<i>O</i>)manganese(II)]-bis(\m-<i>N</i>,<i>N</i>-diethylnicotinamide)-
\k^2^<i>N</i>^3^:<i>O</i>;<i>O</i>:<i>N</i>^3^]
;
_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           SHELXL-97
_cell_angle_alpha                70.537(2)
_cell_angle_beta                 78.836(3)
_cell_angle_gamma                88.485(3)
_cell_formula_units_Z            4
_cell_length_a                   10.5228(2)
_cell_length_b                   19.1361(3)
_cell_length_c                   26.6008(4)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.29
_cell_volume                     4950.63(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker Kappa APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            87669
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.8478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         24563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0376P)^2^+2.5004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                17121
_reflns_number_total             24563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2201.cif
_cod_data_source_block           I
_cod_database_code               2226524
_cod_database_fobs_code          2226524