Aquabis(2,4-dichloro-6-formylphenolato-κ^2^<i>O</i>,<i>O</i>')(<i>N</i>,<i>N</i>'-dimethylformamide-κ<i>O</i>)manganese(II)
Li, Guang-Zhao; Zhang, Shu-Hua; Liu, Zheng; Jin, Li-Xia; Acta Crystallographica Section E 63 (2007) m2107–m2107; doi:10.1107/S1600536807033417

data_2214620
_publ_section_title
Aquabis(2,4-dichloro-6-formylphenolato-\k^2^<i>O</i>,<i>O</i>')(<i>N</i>,<i>N</i>'-dimethylformamide-\k<i>O</i>)manganese(II)
_journal_coeditor_code           DN2214
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2107
_journal_page_last               m2107
_journal_paper_doi               10.1107/S1600536807033417
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C7 H3 Cl2 O2)2 (C3 H7 N O) (H2 O)]'
_chemical_formula_moiety         'C17 H15 Cl4 Mn N O6'
_chemical_formula_sum            'C17 H15 Cl4 Mn N O6'
_chemical_formula_weight         526.04
_chemical_name_systematic
;
Aquabis(2,4-dichloro-6-formylphenolato-\k^2^O,O')(N,N'-dimethylformamide-\
\kO)manganese(II)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.479(2)
_cell_length_b                   8.9988(18)
_cell_length_c                   22.561(5)
_cell_measurement_reflns_used    264
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.81
_cell_volume                     2125.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2003)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10253
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.7607
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0769
_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^)+(0.0588P)^2^+19.7821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                2353
_reflns_number_total             3770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2214.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214620
_cod_database_fobs_code          2214620