Diaquadichloridobis(1<i>H</i>-imidazole)manganese(II) at 100 K
Hachuła, Barbara; Pedras, Monika; Pentak, Danuta; Nowak, Maria; Kusz, Joachim; Borek, Jerzy; Acta Crystallographica Section C 65 (2009) m215–m218; doi:10.1107/S0108270109015303

data_2017138
_publ_section_title
;
 Diaquadichloridobis(1<i>H</i>-imidazole)manganese(II) at 100 K
;
_journal_coeditor_code           SK3300
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m215
_journal_page_last               m218
_journal_paper_doi               10.1107/S0108270109015303
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn Cl2 (C3 H4 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C6 H12 Cl2 Mn N4 O2'
_chemical_formula_sum            'C6 H12 Cl2 Mn N4 O2'
_chemical_formula_weight         298.04
_chemical_name_systematic
;
Diaquadichloridobis(1<i>H</i>-imidazole)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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.734(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.93640(10)
_cell_length_b                   9.0864(2)
_cell_length_c                   8.24800(10)
_cell_measurement_reflns_used    7619
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.5339
_cell_measurement_theta_min      3.3349
_cell_volume                     591.814(17)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 1997) and <i>Mercury</i> (Macrae <i>et
al</i>.,
2006)
;
_computing_publication_material  '<i>publCIF</i> (Westrip, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with Sapphire3 CCD detector
;
_diffrn_measurement_method       omega-scan
_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  0.0117
_diffrn_reflns_av_sigmaI/netI    0.0066
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4794
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.35
_diffrn_standards_number         16.0328
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.196
_refine_ls_extinction_coef       0.045(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0139
_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^)+(0.0233P)^2^+0.2546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                1017
_reflns_number_total             1046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3300.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017138
_cod_database_fobs_code          2017138