Synthesis and magnetic properties of manganese carbonyl complexes with different coordination modes of 3,4,5-triaryl-1,2-diphospholide ligands.
Miluykov, Vasili A.; Bezkishko, Ilya A.; Kochetkova, Liliya R.; Kataeva, Olga N.; Gerasimova, Tatiana P.; Katsyuba, Sergey A.; Sinyashin, Oleg G.; Lönnecke, Peter; Hey-Hawkins, Evamarie; Parameswaran, Anupama; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10259–10266; doi:10.1039/c5dt00624d

data_7034768
_publ_section_title
;
 Synthesis and magnetic properties of manganese carbonyl complexes with
 different coordination modes of 3,4,5-triaryl-1,2-diphospholide ligands.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10259
_journal_page_last               10266
_journal_paper_doi               10.1039/c5dt00624d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C66 H56 Cl6 Mn2 O12 P4'
_chemical_formula_weight         1487.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-11-26T10:17:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-04 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.361(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1070(3)
_cell_length_b                   16.8245(4)
_cell_length_c                   20.8814(9)
_cell_measurement_reflns_used    4349
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.8381
_cell_measurement_theta_min      2.546
_cell_volume                     3179.77(19)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
_computing_publication_material  'WINGX  (L.J. Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo 1993)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'ccd Xcalibur S'
_diffrn_measurement_method       '\w- amd \f-scans'
_diffrn_orient_matrix_UB_11      -0.0315751687
_diffrn_orient_matrix_UB_12      -0.033596324
_diffrn_orient_matrix_UB_13      -0.0168239228
_diffrn_orient_matrix_UB_21      -0.0407435225
_diffrn_orient_matrix_UB_22      0.0254908659
_diffrn_orient_matrix_UB_23      -0.0224747026
_diffrn_orient_matrix_UB_31      0.0591414933
_diffrn_orient_matrix_UB_32      -0.000413836
_diffrn_orient_matrix_UB_33      -0.0194285623
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1422
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22904
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.95914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin needles'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                2982
_reflns_number_total             5581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00624d2.cif
_cod_data_source_block           compound_2c_x0646fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7034767--7034768.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7034768