Poly[diaqua[μ-1,4-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^](μ-<i>trans</i>-cyclohexane-1,4-carboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^)manganese(II)]: a three-dimensional hydrogen-bonding α-polonium net
Wang, Qing-Wei; Wang, Xiu-Yan; Wang, Ming; Li, Bing-Yang; Ma, Xiao-Yuan; Acta Crystallographica Section C 65 (2009) m276–m278; doi:10.1107/S0108270109022331

data_2017256
_publ_section_title
;Poly[diaqua[\m-1,4-bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m-<i>trans</i>-cyclohexane-1,4-carboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^)manganese(II)]:
 a three-dimensional hydrogen-bonding \a-polonium net
;
_journal_coeditor_code           SK3329
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m276
_journal_page_last               m278
_journal_paper_doi               10.1107/S0108270109022331
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C8 H10 O4) (C14 H14 N4) (H2O)2]'
_chemical_formula_moiety         'C22 H28 Mn N4 O6'
_chemical_formula_sum            'C22 H28 Mn N4 O6'
_chemical_formula_weight         499.42
_chemical_name_systematic
;
Poly[diaqua[\m-1,4-bis(imidazol-1-ylmethyl)benzene-
\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m-cyclohexane-1,4-carboxylato-
\k^2^<i>O</i>^1^:<i>O</i>^4^)manganese(II)]
;
_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           SHELXL97
_cell_angle_alpha                91.907(4)
_cell_angle_beta                 95.553(3)
_cell_angle_gamma                102.426(4)
_cell_formula_units_Z            1
_cell_length_a                   5.6645(2)
_cell_length_b                   9.4282(6)
_cell_length_c                   10.7437(5)
_cell_measurement_reflns_used    2255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.01
_cell_volume                     556.84(5)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5312
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             261
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.219
_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     159
_refine_ls_number_reflns         2255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                1887
_reflns_number_total             2255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3329.cif
_cod_data_source_block           I
_cod_database_code               2017256
_cod_database_fobs_code          2017256