Dichloridobis[(<i>S</i>)-2-hydroxypropionamide-κ^2^<i>O</i>,<i>O</i>']manganese(II)
Lemoine, Pascale; Viossat, Bernard; Brion, Jean Daniel; Bekaert, Alain; Acta Crystallographica Section E 64 (2008) m471–; doi:10.1107/S1600536808004066

data_2217793
_publ_section_title
Dichloridobis[(<i>S</i>)-2-hydroxypropionamide-\k^2^<i>O</i>,<i>O</i>']manganese(II)
_journal_coeditor_code           IM2054
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m471
_journal_paper_doi               10.1107/S1600536808004066
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn Cl2 (C3 H7 N O2)2]'
_chemical_formula_moiety         'C6 H14 Cl2 Mn N2 O4'
_chemical_formula_sum            'C6 H14 Cl2 Mn N2 O4'
_chemical_formula_weight         304.03
_chemical_name_common
;
dichlorobis[(S)-lactamide-k^2^O,O']manganese(II)
;
_chemical_name_systematic
;
Dichloridobis[(<i>S</i>)-2-hydroxypropionamide-\k^2^O,O']manganese(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.312(2)
_cell_length_b                   11.718(3)
_cell_length_c                   8.268(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.86
_cell_measurement_theta_min      3.01
_cell_volume                     603.2(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3659
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1836
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0412P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                1803
_reflns_number_total             1836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2217793
_cod_database_fobs_code          2217793