Triaquachlorido[3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one-κ<i>N</i>^1^]manganese(II) chloride
Chu, Zhao-Lian; Acta Crystallographica Section E 65 (2009) m855–; doi:10.1107/S1600536809024192

data_2222647
_publ_section_title
;Triaquachlorido[3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one-\k<i>N</i>^1^]manganese(II)
 chloride
;
_journal_coeditor_code           CV2579
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m855
_journal_paper_doi               10.1107/S1600536809024192
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn Cl (C10 H12 N2 O) (H2 O)3] Cl'
_chemical_formula_moiety         ' C10 H18 Cl Mn N2 O4 +, Cl -'
_chemical_formula_sum            'C10 H18 Cl2 Mn N2 O4'
_chemical_formula_weight         356.10
_chemical_name_systematic
;
Triaquachlorido[3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one-
\k<i>N</i>^1^]manganese(II) chloride
;
_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                98.029(4)
_cell_angle_beta                 98.036(4)
_cell_angle_gamma                107.357(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7039(17)
_cell_length_b                   9.3247(18)
_cell_length_c                   10.1407(19)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.33
_cell_volume                     763.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.7919
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0358P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                1898
_reflns_number_total             2647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2579.cif
_cod_data_source_block           I
_cod_database_code               2222647
_cod_database_fobs_code          2222647