[2-(<i>N</i>,<i>N</i>-Dimethylamino)ethanol-κ^2^<i>N</i>,<i>O</i>]bis(2,4-pentanedionato-κ^2^<i>O</i>,<i>O</i>')manganese(II)
Muhammad, Sultan; Mazhar, Muhammad; Zeller, Matthias; Hunter, Allen D.; Acta Crystallographica Section E 62 (2006) m224–m226; doi:10.1107/S1600536806000043

data_2208021
_publ_section_title
'[2-(<i>N</i>,<i>N</i>-Dimethylamino)ethanol-\k^2^<i>N</i>,<i>O</i>]bis(2,4-pentanedionato-\k^2^<i>O</i>,<i>O</i>')manganese(II)'
_journal_coeditor_code           CV6611
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m224
_journal_page_last               m226
_journal_paper_doi               10.1107/S1600536806000043
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C5 H7 O2)2 (C4 H11 N)]'
_chemical_formula_moiety         'C14 H25 Mn N O5'
_chemical_formula_sum            'C14 H25 Mn N O5'
_chemical_formula_weight         342.29
_chemical_melting_point          125
_chemical_name_systematic
;
[2-(N,N-Dimethylamino)ethanolato-\k^2^N,O]bis(2,4-pentanedionate-
\k^2^O,O')manganese(II)
;
_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           SHELXL97
_cell_angle_alpha                105.235(3)
_cell_angle_beta                 103.187(3)
_cell_angle_gamma                98.154(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6392(14)
_cell_length_b                   10.5533(19)
_cell_length_c                   11.766(2)
_cell_measurement_reflns_used    5563
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.31
_cell_volume                     870.3(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8862
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.7723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0366
_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^)+(0.054P)^2^+0.2295P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                3711
_reflns_number_total             4296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6611.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208021
_cod_database_fobs_code          2208021