Dichlorobis[phosphonic tris(dimethylamide)]manganese(II)
Zhi Min Jin; Bing Tu; Ya Qin Li; Mei Chao Li; Acta Crystallographica Section E 61 (2005) m2510–m2511; doi:10.1107/S1600536805035506

data_2207491
_publ_section_title
;
 Dichlorobis[phosphonic tris(dimethylamide)]manganese(II)
;
_journal_coeditor_code           CI6688
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2510
_journal_page_last               m2511
_journal_paper_doi               10.1107/S1600536805035506
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn Cl2 (C6 H18 N3 O P)]'
_chemical_formula_moiety         'C12 H36 Cl2 Mn N6 O2 P2'
_chemical_formula_sum            'C12 H36 Cl2 Mn N6 O2 P2'
_chemical_formula_weight         484.25
_chemical_name_systematic
;
Dichlorobis[phosphonic tris(dimethylamide)]manganese(II)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.465(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.400(3)
_cell_length_b                   8.1922(10)
_cell_length_c                   15.7447(19)
_cell_measurement_reflns_used    1098
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.38
_cell_volume                     2395.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6167
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0494P)^2^+1.6611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                2030
_reflns_number_total             2163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6688.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207491
_cod_database_fobs_code          2207491