Poly[[diaquabis(μ~3~-3,5-dicarboxybenzoato-κ^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)bis(μ~3~-5-carboxybenzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)tetrakis(methylformamide-κ<i>O</i>)trimanganese(II)] dimethylformamide tetrasolvate]
Lei, Jing-Wei; Xie, Cai-Xia; Yang, Huai-xia; Acta Crystallographica Section E 68 (2012) m697–m698; doi:10.1107/S1600536812017734

data_2234747
_publ_section_title
;
 Poly[[diaquabis(\m~3~-3,5-dicarboxybenzoato-\k^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)bis(\m~3~-5-carboxybenzene-1,3-dicarboxylato-\k^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)tetrakis(methylformamide-\k<i>O</i>)trimanganese(II)]
 dimethylformamide tetrasolvate]
;
_journal_coeditor_code           PK2407
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m697
_journal_page_last               m698
_journal_paper_doi               10.1107/S1600536812017734
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Mn3 (C9 H4 O6)2 (C9 H5 O6)2 (C3 H7 N O)4 (H2 O)2], 4C3 H7 N O'
_chemical_formula_moiety         'C48 H50 Mn3 N4 O30, 4(C3 H7 N O)'
_chemical_formula_sum            'C60 H78 Mn3 N8 O34'
_chemical_formula_weight         1620.12
_chemical_name_systematic
;
Poly[[diaquabis(\m~3~-3,5-
dicarboxybenzoato-\k^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)bis(\m~3~-5-
carboxybenzene-1,3-dicarboxylato-
\k^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)tetrakis(methylformamide-
\k<i>O</i>)trimanganese(II)] dimethylformamide tetrasolvate]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL-97
_cell_angle_alpha                73.22(3)
_cell_angle_beta                 83.32(3)
_cell_angle_gamma                89.79(3)
_cell_formula_units_Z            1
_cell_length_a                   9.826(2)
_cell_length_b                   13.290(3)
_cell_length_c                   14.698(3)
_cell_measurement_reflns_used    4578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.09
_cell_volume                     1824.3(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.6
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18985
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2004)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             841
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+1.4521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                5527
_reflns_number_total             6589
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2407.cif
_cod_data_source_block           I
_cod_original_cell_volume        1824.2(6)
_cod_database_code               2234747
_cod_database_fobs_code          2234747