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_7034767
_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 F6 Mn2 O12 P4'
_chemical_formula_weight         1388.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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2015-02-04 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                73.389(4)
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_cell_formula_units_Z            1
_cell_length_a                   9.1803(3)
_cell_length_b                   11.6422(5)
_cell_length_c                   15.7180(6)
_cell_measurement_reflns_used    4995
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.355
_cell_measurement_theta_min      2.6977
_cell_volume                     1576.20(11)
_computing_cell_refinement
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        CrysAlisPro, Oxford Diffraction Ltd.,
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        (compiled May  6 2009,17:20:42)
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        CrysAlisPro, Oxford Diffraction Ltd.,
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        (compiled May  6 2009,17:20:42)
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_computing_data_reduction
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        CrysAlisPro, Oxford Diffraction Ltd.,
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_computing_molecular_graphics
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 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
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 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0235939121
_diffrn_orient_matrix_UB_12      -0.0540352164
_diffrn_orient_matrix_UB_13      -0.0128428966
_diffrn_orient_matrix_UB_21      0.0248209287
_diffrn_orient_matrix_UB_22      0.0338455127
_diffrn_orient_matrix_UB_23      -0.0442553179
_diffrn_orient_matrix_UB_31      0.0709912048
_diffrn_orient_matrix_UB_32      -0.000533507
_diffrn_orient_matrix_UB_33      0.0118827093
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0597
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_number            20638
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
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_exptl_absorpt_coefficient_mu    0.582
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_exptl_absorpt_correction_T_min  0.98898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
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        (compiled May  6 2009,17:20:42)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.83
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.83
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                4468
_reflns_number_total             7822
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt00624d2.cif
_cod_data_source_block           compound_2b_x0703fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1576.20(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034767