<i>cis</i>-Dichloridobis(5,5'-dimethyl-2,2'-bipyridine)manganese(II) 2.5-hydrate
Lopes, Lívia Batista; Corrêa, Charlane Cimini; Diniz, Renata; Acta Crystallographica Section E 67 (2011) m906–m907; doi:10.1107/S1600536811021805

data_2230715
_publ_section_title
;
 <i>cis</i>-Dichloridobis(5,5'-dimethyl-2,2'-bipyridine)manganese(II)
 2.5-hydrate
;
_journal_coeditor_code           IM2285
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m906
_journal_page_last               m907
_journal_paper_doi               10.1107/S1600536811021805
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn Cl2 (C12 H12 N2)2], 2.5H2 O'
_chemical_formula_moiety         'C24 H24 Cl2 Mn N4, 2.5(H2 O)'
_chemical_formula_sum            'C24 H29 Cl2 Mn N4 O2.5'
_chemical_formula_weight         539.35
_chemical_name_systematic
;
<i>cis</i>-Dichloridobis(5,5'-dimethyl-2,2'-bipyridine)manganese(II)
2.5-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 122.430(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6703(9)
_cell_length_b                   14.0598(4)
_cell_length_c                   12.0536(7)
_cell_measurement_reflns_used    6304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3778
_cell_measurement_theta_min      2.8917
_cell_volume                     2670.6(3)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Macrae et al., 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11860
_diffrn_reflns_reduction_process SHELXL
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis Pro (Oxford Diffraction, 2008) based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.311
_refine_ls_abs_structure_details no
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0940P)^2^+0.4813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                2499
_reflns_number_total             3317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2285.cif
_cod_data_source_block           I
_cod_original_cell_volume        2670.6(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H29 Cl2 Mn1 N4 O2.5'
_cod_database_code               2230715
_cod_database_fobs_code          2230715