Poly[butane-1,4-diammonium [tri-μ-oxalato-dimanganese(II)] hexahydrate]
Sadakiyo, Masaaki; Yamada, Teppei; Kitagawa, Hiroshi; IUCrData 1 (2016) x161639–; doi:10.1107/S2414314616016394

data_1544436
_publ_section_title
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 Poly[butane-1,4-diammonium [tri-\m-oxalato-dimanganese(II)] hexahydrate]
;
_journal_coeditor_code           SJ4065
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161639
_journal_paper_doi               10.1107/S2414314616016394
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '(C4 H14 N2) [Mn2 (C2 O4)3], 6H2 O'
_chemical_formula_moiety         '0.5(C4 H14 N2 2+), C3 Mn O6 -, 3(H2 O)'
_chemical_formula_sum            'C10 H26 Mn2 N2 O18'
_chemical_formula_weight         572.21
_chemical_name_common            (H2dab)[Mn2(ox)3].6H2O
_chemical_name_systematic
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Poly[butane-1,4-diammonium [tri-\m-oxalato-dimanganese(II)] hexahydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.9172(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2623(8)
_cell_length_b                   16.1821(15)
_cell_length_c                   9.4702(9)
_cell_measurement_reflns_used    9419
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.52
_cell_volume                     1174.66(19)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg 1999)
;
_computing_publication_material
;
<i>Yadokari-XG</i> (Kabuto <i>et al.</i> 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i> 2003)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13965
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.8456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(SADABS; Sheldrick, 1996)
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0238P)^2^+0.5691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                2789
_reflns_number_total             2975
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj4065sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1544436
_cod_database_fobs_code 1544436