Crystal structure of tetra-aqua-bis-(pyrimidin-1-ium-4,6-diolato-κ<i>O</i><sup>4</sup>)manganese(II).
Shennara, Khaled A.; Butcher, Ray J.; Greenaway, Frederick T.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 620–622; doi:10.1107/S2056989017004649

data_2311365
_publ_section_title
;
 Crystal structure of
 tetra-aqua-bis-(pyrimidin-1-ium-4,6-diolato-\k<i>O</i><sup>4</sup>)manganese(II).
;
_journal_coeditor_code           WM5373
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              620
_journal_page_last               622
_journal_paper_doi               10.1107/S2056989017004649
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Mn (C4 H3 N2 O2)2 (H2 O)4]'
_chemical_formula_moiety         'C8 H14 Mn N4 O8'
_chemical_formula_sum            'C8 H14 Mn N4 O8'
_chemical_formula_weight         349.17
_chemical_name_systematic
;
Tetraaquabis(pyrimidin-1-ium-4,6-diolato-\k<i>O</i>^4^)manganese(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 99.366(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2156(5)
_cell_length_b                   14.0812(14)
_cell_length_c                   9.0595(9)
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.239
_cell_measurement_theta_min      2.699
_cell_volume                     656.48(11)
_computing_cell_refinement
;
APEX2 (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2971
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         31.239
_diffrn_reflns_theta_min         2.893
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.3858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                1752
_reflns_number_total             1848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5373sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311365
_shelx_hkl_checksum              41819
_shelx_res_checksum              90797