[Bis(2,6-diisopropylphenyl) phosphato-κ<i>O</i>]pentakis(methanol-κ<i>O</i>)manganese bis(2,6-diisopropylphenyl) phosphate methanol trisolvate
Minyaev, Mikhail E.; Tavtorkin, Alexander N.; Korchagina, Sof'ya A.; Nifant'ev, Ilya E.; Churakov, Andrei V.; Dmitrienko, Artem O.; Lyssenko, Konstantin A.; Acta Crystallographica Section E 74 (2018) 1433–1438; doi:10.1107/S2056989018012859

data_2242634
_publ_section_title
;
 [Bis(2,6-diisopropylphenyl)
 phosphato-\k<i>O</i>]pentakis(methanol-\k<i>O</i>)manganese
 bis(2,6-diisopropylphenyl) phosphate methanol trisolvate
;
_journal_coeditor_code           PJ2055
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1433
_journal_page_last               1438
_journal_paper_doi               10.1107/S2056989018012859
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Mn (C24 H34 O4 P) (C H4 O)5] (C24 H34 O4 P), 3C H4 O'
_chemical_formula_moiety         'C29 H54 Mn O9 P +, C24 H34 O4 P -, 3(C H4 O)'
_chemical_formula_sum            'C56 H100 Mn O16 P2'
_chemical_formula_weight         1146.23
_chemical_name_systematic
;
[Bis(2,6-diisopropylphenyl)
phosphato-\k<i>O</i>]pentakis(methanol-\k<i>O</i>)manganese
bis(2,6-diisopropylphenyl) phosphate methanol trisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 109.990(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.872(6)
_cell_length_b                   12.640(2)
_cell_length_c                   16.881(3)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.459
_cell_measurement_theta_min      2.303
_cell_volume                     6391.0(19)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and
Mercury (Macrae <i>et al.</i>,2006)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \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  0.0310
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.498
_diffrn_reflns_theta_min         2.027
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.9233
_exptl_absorpt_correction_T_min  0.7241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.107
_refine_diff_density_min         -0.737
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         18839
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+8.5165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                16119
_reflns_number_total             18839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2055sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6391(2)
_cod_database_code               2242634
_cod_database_fobs_code          2242634
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.925
_shelx_hkl_checksum              78764
_shelx_res_checksum              57453