Tetraaquabis(5-carboxy-2-nitrobenzoato-κ<i>O</i>)manganese(II) dihydrate: a metal–water chain complex containing cyclic water tetramers
Xiong, Li-Qin; Qi, Chuan-Min; Yu, Hui; Liang, Sheng-Wen; Acta Crystallographica Section C 63 (2007) m117–m119; doi:10.1107/S0108270106056010

data_2015821
_publ_section_title
;
 Tetraaquabis(5-carboxy-2-nitrobenzoato-\k<i>O</i>)manganese(II)
 dihydrate: a metal--water chain complex containing cyclic water
 tetramers
;
_journal_coeditor_code           AV3055
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m117
_journal_page_last               m119
_journal_paper_doi               10.1107/S0108270106056010
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C8 H4 N O6)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C16 H16 Mn N2 O16, 2(H2 O)'
_chemical_formula_sum            'C16 H20 Mn N2 O18'
_chemical_formula_weight         583.28
_chemical_name_systematic
;
Tetraaquabis(3-carboxy-4-nitrobenzoato-\kO)manganese(II) dihydrate
;
_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                73.827(8)
_cell_angle_beta                 83.588(7)
_cell_angle_gamma                63.647(7)
_cell_formula_units_Z            1
_cell_length_a                   7.355(4)
_cell_length_b                   7.965(4)
_cell_length_c                   11.056(6)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      3.08
_cell_volume                     557.4(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2863
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_correction_T_min  0.8521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.279
_refine_ls_extinction_coef       0.331(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1957
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0461P)^2^+0.1749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                1741
_reflns_number_total             1957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av3055.cif
_cod_data_source_block           I
_cod_database_code               2015821
_cod_database_fobs_code          2015821