Structure of poly[diaqua[μ-1,2-bis(pyridin-4-yl)ethane-κ^2^<i>N</i>:<i>N</i>']bis(μ~3~-cyclobutane-1,1-dicarboxylato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>''')dimanganese(II)]
Lee, Do Nam; Kim, Youngmee; Acta Crystallographica Section E 71 (2015) m150–m151; doi:10.1107/S2056989015013791

data_2240957
_publ_section_title
;
 Structure of
 poly[diaqua[\m-1,2-bis(pyridin-4-yl)ethane-\k^2^<i>N</i>:<i>N</i>']bis(\m~3~-cyclobutane-1,1-dicarboxylato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>''')dimanganese(II)]
;
_journal_coeditor_code           IM2468
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m150
_journal_page_last               m151
_journal_paper_doi               10.1107/S2056989015013791
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn (C6 H6 O4) (C12 H12 N2) (H2 O)]'
_chemical_formula_moiety         'C12 H14 Mn N O5'
_chemical_formula_sum            'C12 H14 Mn N O5'
_chemical_formula_weight         307.18
_chemical_name_systematic
Poly[diaqua[\m-1,2-bis(pyridin-4-yl)ethane-\k^2^<i>N</i>:<i>N</i>']bis(\m~3~-cyclobutane-1,1-dicarboxylato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>''')dimanganese(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 91.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4300(15)
_cell_length_b                   24.095(5)
_cell_length_c                   7.5930(15)
_cell_measurement_temperature    293.(2)
_cell_volume                     1359.0(5)
_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
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7527
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2662
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0463P)^2^+0.1811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2125
_reflns_number_total             2662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            im2468sup1.cf
_cod_data_source_block           I
_cod_database_code               2240957
_shelx_res_checksum              61924
_cod_database_fobs_code 2240957