Pseudosymmetric <i>fac</i>-diaquatrichlorido[(dimethylphosphoryl)methanaminium-κ<i>O</i>]manganese(II)
Reiss, Guido J.; Acta Crystallographica Section E 69 (2013) m250–m251; doi:10.1107/S1600536813008751

data_2237833
_publ_section_title
;
 Pseudosymmetric
 <i>fac</i>-diaquatrichlorido[(dimethylphosphoryl)methanaminium-\k<i>O</i>]manganese(II)
;
_journal_coeditor_code           GG2113
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m250
_journal_page_last               m251
_journal_paper_doi               10.1107/S1600536813008751
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mn (C3 H11 N O P) Cl3 (H2 O)2]'
_chemical_formula_moiety         'C3 H15 Cl3 Mn N O3 P'
_chemical_formula_sum            'C3 H15 Cl3 Mn N O3 P'
_chemical_formula_weight         305.42
_chemical_name_systematic
<i>fac</i>-diaquatrichlorido[(dimethylphosphoryl)methanaminium-\k<i>O</i>]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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.490(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3535(3)
_cell_length_b                   10.7304(6)
_cell_length_c                   8.5629(4)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      33.63
_cell_measurement_theta_min      3.07
_cell_volume                     575.79(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29900
_diffrn_reflns_theta_full        33.64
_diffrn_reflns_theta_max         33.64
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.7234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.255
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.293
_refine_ls_abs_structure_details 'Flack (1983), 2165 Friedel pairs'
_refine_ls_abs_structure_Flack   0.136(5)
_refine_ls_extinction_coef       0.273(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.0303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0377
_reflns_number_gt                4518
_reflns_number_total             4538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2113.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237833
_cod_database_fobs_code          2237833