Diaquabis(2-oxo-2<i>H</i>-chromene-3-carboxylato-κ^2^<i>O</i>^2^,<i>O</i>^3^)manganese(II)
Cui, Yue; Gao, Qian; Wang, Huan-Huan; Wang, Lin; Xie, Ya-Bo; Acta Crystallographica Section E 67 (2011) m727–; doi:10.1107/S1600536811016667

data_2230480
_publ_section_title
;
 Diaquabis(2-oxo-2<i>H</i>-chromene-3-carboxylato-\k^2^<i>O</i>^2^,<i>O</i>^3^)manganese(II)
;
_journal_coeditor_code           SJ5131
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m727
_journal_paper_doi               10.1107/S1600536811016667
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C10 H5 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H14 Mn O10'
_chemical_formula_sum            'C20 H14 Mn O10'
_chemical_formula_weight         469.25
_chemical_name_systematic
;
Diaquabis(2-oxo-2<i>H</i>-chromene-3-carboxylato-
\k^2^<i>O</i>^2^,<i>O</i>^3^)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
_cell_angle_alpha                93.28(3)
_cell_angle_beta                 90.67(3)
_cell_angle_gamma                113.47(3)
_cell_formula_units_Z            1
_cell_length_a                   6.7036(13)
_cell_length_b                   6.9797(14)
_cell_length_c                   10.424(2)
_cell_measurement_reflns_used    1947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.96
_cell_volume                     446.33(18)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (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 0.989
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0094
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2811
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             239
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                1905
_reflns_number_total             2021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5131.cif
_cod_data_source_block           I
_cod_original_cell_volume        446.33(15)
_cod_database_code               2230480
_cod_database_fobs_code          2230480