Poly[[diaqua(μ~2~-5,5-dioxodibenzo[<i>b</i>,<i>d</i>]thiophene-3,7-dicarboxylato)(μ~2~-ethylene glycol)manganese(II)] dimethylacetamide solvate]
Yi, Xiu-Chun; Yan, Li; Gao, En-Qing; Acta Crystallographica Section E 66 (2010) m1554–; doi:10.1107/S1600536810045411

data_2228310
_publ_section_title
;
 Poly[[diaqua(\m~2~-5,5-dioxodibenzo[<i>b</i>,<i>d</i>]thiophene-3,7-dicarboxylato)(\m~2~-ethylene
 glycol)manganese(II)] dimethylacetamide solvate]
;
_journal_coeditor_code           FK2028
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1554
_journal_paper_doi               10.1107/S1600536810045411
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn (C14 H6 O6 S) (C2 H6 O2) (H2 O)2], C4 H9 N O'
_chemical_formula_moiety         'C16 H16 Mn O10 S, C4 H9 N O'
_chemical_formula_sum            'C20 H25 Mn N O11 S'
_chemical_formula_weight         542.41
_chemical_name_systematic
;
Poly[[diaqua(\m~2~-5,5-dioxodibenzo[<i>b</i>,<i>d</i>]thiophene-
3,7-dicarboxylato)(\m~2~-ethylene glycol)manganese(II)] dimethylacetamide
solvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0564(3)
_cell_length_b                   11.8142(4)
_cell_length_c                   28.0008(10)
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.28
_cell_volume                     2294.89(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30673
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9308
_exptl_absorpt_correction_T_min  0.8113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.359
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0425P)^2^+1.0021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                5221
_reflns_number_total             5716
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fk2028.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228310
_cod_database_fobs_code          2228310