Dichlorido(2,9-dimethyl-1,10-phenanthroline)manganese(II) hemihydrate
Wang, Xinfang; Acta Crystallographica Section E 65 (2009) m1659–; doi:10.1107/S1600536809049149

data_2224359
_publ_section_title
;
 Dichlorido(2,9-dimethyl-1,10-phenanthroline)manganese(II) hemihydrate
;
_journal_coeditor_code           LH2953
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1659
_journal_paper_doi               10.1107/S1600536809049149
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn Cl2 (C14 H12 N2)], 0.5H2 O'
_chemical_formula_moiety         'C14 H12 Cl2 Mn N2, 0.5(H2 O)'
_chemical_formula_sum            'C14 H13 Cl2 Mn N2 O0.5'
_chemical_formula_weight         343.10
_chemical_name_systematic
;
Dichlorido(2,9-dimethyl-1,10-phenanthroline)manganese(II) hemihydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.532(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.763(4)
_cell_length_b                   7.7343(15)
_cell_length_c                   11.362(2)
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.761
_cell_measurement_theta_min      2.876
_cell_volume                     1615.6(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4794
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.8127
_exptl_absorpt_correction_T_min  0.7191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0443
_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^)+(0.1015P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                1199
_reflns_number_total             1511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2953.cif
_cod_data_source_block           I
_cod_original_cell_volume        1615.5(5)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C14 H13 Cl2 Mn N2 O0.50'
_cod_database_code               2224359
_cod_database_fobs_code          2224359