Bis[<i>N</i>'-(2-oxo-1<i>H</i>-indol-3-ylidene)furan-2-carbohydrazidato-κ^3^<i>O</i>,<i>N</i>',<i>O</i>']manganese(II) <i>N</i>,<i>N</i>-dimethylformide monosolvate monohydrate
Abdul Halim, Siti Nadiah; Ali, Hapipah Mohd; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1439–; doi:10.1107/S1600536810039516

data_2227326
_publ_section_title
;
 Bis[<i>N</i>'-(2-oxo-1<i>H</i>-indol-3-ylidene)furan-2-carbohydrazidato-\k^3^<i>O</i>,<i>N</i>',<i>O</i>']manganese(II)
 <i>N</i>,<i>N</i>-dimethylformide monosolvate monohydrate
;
_journal_coeditor_code           CI5164
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1439
_journal_paper_doi               10.1107/S1600536810039516
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C13 H8 N3 O3)2], C3 H7 N O, H2 O'
_chemical_formula_moiety         'C26 H16 Mn N6 O6, C3 H7 N O, H2 O'
_chemical_formula_sum            'C29 H25 Mn N7 O8'
_chemical_formula_weight         654.50
_chemical_name_systematic
;
Bis[<i>N</i>'-(2-oxo-1<i>H</i>-indol-3-ylidene)furan-2-carbohydrazidato-
\k^3^<i>O</i>,<i>N</i>',<i>O</i>']manganese(II)
<i>N</i>,<i>N</i>-dimethylformide 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                107.5800(10)
_cell_angle_beta                 97.8000(10)
_cell_angle_gamma                115.1590(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4833(7)
_cell_length_b                   11.5599(7)
_cell_length_c                   13.1619(8)
_cell_measurement_reflns_used    4583
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.2
_cell_volume                     1435.21(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12170
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_correction_T_min  0.7981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+0.6988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                4297
_reflns_number_total             6180
_reflns_threshold_expression     I>2\(I)
_cod_data_source_file            ci5164.cif
_cod_data_source_block           I
_cod_database_code               2227326
_cod_database_fobs_code          2227326