<i>catena</i>-Poly[[[aquachloridomanganese(II)]-bis[μ-1,1'-(oxydi-<i>p</i>-phenylene)di-1<i>H</i>-imidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^]] chloride dimethylformamide monosolvate monohydrate]
Mu, Xiao-Long; Acta Crystallographica Section E 67 (2011) m166–m167; doi:10.1107/S1600536810054383

data_2229237
_publ_section_title
;
 <i>catena</i>-Poly[[[aquachloridomanganese(II)]-bis[\m-1,1'-(oxydi-<i>p</i>-phenylene)di-1<i>H</i>-imidazole-\k^2^<i>N</i>^3^:<i>N</i>^3'^]]
 chloride dimethylformamide monosolvate monohydrate]
;
_journal_coeditor_code           SU2233
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m166
_journal_page_last               m167
_journal_paper_doi               10.1107/S1600536810054383
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn Cl (C18 H14 N4 O)2 (H2 O)] Cl, C3 H7 N O, H2 O'
_chemical_formula_moiety         'C39 H39 Cl2 Mn N9 O5'
_chemical_formula_sum            'C39 H39 Cl2 Mn N9 O5'
_chemical_formula_weight         839.63
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aquachloridomanganese(II)]-bis[\m-1,1'-(oxydi-<i>p</i>-
phenylene)di-1<i>H</i>-imidazole-\k^2^<i>N</i>^3^:<i>N</i>^3'^]] chloride
dimethylformamide monosolvate monohydrate]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.801(2)
_cell_angle_beta                 69.388(2)
_cell_angle_gamma                85.582(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6167(14)
_cell_length_b                   12.6183(14)
_cell_length_c                   13.5274(15)
_cell_measurement_reflns_used    4541
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.29
_cell_volume                     1944.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (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      273(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10456
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0723P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                5475
_reflns_number_total             7427
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2233.cif
_cod_data_source_block           I
_cod_database_code               2229237
_cod_database_fobs_code          2229237