Crystal structure of the tetra-hydro-furan disolvate of a 94:6 solid solution of [<i>N</i><sup>2</sup>,<i>N</i><sup>6</sup>-bis-(di-<i>tert</i>-butyl-phosphan-yl)pyridine-2,6-di-amine]-dibromido-manganese(II) and its monophosphine oxide analogue.
Rotter, Markus; Mastalir, Matthias; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1308–1311; doi:10.1107/S2056989017011276

data_2311401
_publ_section_title
;
 Crystal structure of the tetra-hydro-furan disolvate of a 94:6 solid
 solution of
 [<i>N</i><sup>2</sup>,<i>N</i><sup>6</sup>-bis-(di-<i>tert</i>-butyl-phosphan-yl)pyridine-2,6-di-amine]-dibromido-manganese(II)
 and its monophosphine oxide analogue.
;
_journal_coeditor_code           SJ5533
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1308
_journal_page_last               1311
_journal_paper_doi               10.1107/S2056989017011276
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
;
[Mn Br2 (C21 H41 N3 P2)]0.94 [Mn Br2 (C21 H41 N3 O P2)]0.06, 2C4 H8 O
;
_chemical_formula_sum            'C29 H57 Br2 Mn N3 O2.057 P2'
_chemical_formula_weight         757.4
_chemical_name_systematic
'[<i>N</i>^2^,<i>N</i>^6^-Bis(di-<i>tert</i>-butylphosphanyl)pyridine-2,6-diamine]dibromidomanganese(II)--[bis(di-<i>tert</i>-butylphosphanyl)({6-[(di-<i>tert</i>-butylphosphanyl)amino]pyridin-2-yl}amino)phosphine oxide]dibromidomanganese(II)--tetrahydrofuran (0.94/0.06/2)'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Jana2006 Version : 19/08/2016'
_cell_angle_alpha                90
_cell_angle_beta                 105.1763(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6496(7)
_cell_length_b                   18.5016(11)
_cell_length_c                   17.1626(9)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.52
_cell_volume                     3570.2(4)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
JANA20006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29339
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.4091
_exptl_crystal_description       block
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    250
_refine_ls_number_parameters     377
_refine_ls_number_reflns         8452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0334
_refine_ls_shift/su_mean         0.0014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                6175
_reflns_number_total             8452
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sj5533sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C29 H57 Br2 Mn1 N3 O2.057 P2'
_cod_database_code               2311401