#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/47/7034767.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7034767
loop_
_publ_author_name
'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'
_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'
_symmetry_space_group_name_H-M   'P -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      2.4
_audit_creation_date             2014-10-10T12:52:39-00:00
_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                73.389(4)
_cell_angle_beta                 79.589(3)
_cell_angle_gamma                81.900(3)
_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
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
 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       'ω 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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.1275
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20638
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.98898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (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/[σ²(Fo²)+(0.0377P)²+0.0000P] where P=(Fo²+2Fc²)/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     >2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.92372(4) 0.22987(4) 0.48715(3) 0.01635(11) Uani 1 1 d .
P1 P 1.20079(7) -0.05256(6) 0.46320(5) 0.01745(17) Uani 1 1 d .
P2 P 1.09702(7) 0.11804(6) 0.40325(5) 0.01713(17) Uani 1 1 d .
F1 F 1.2426(3) 0.65592(18) 0.14427(18) 0.0827(8) Uani 1 1 d .
F2 F 1.90840(17) 0.21956(17) 0.10231(12) 0.0428(5) Uani 1 1 d .
F3 F 1.76162(18) -0.44872(15) 0.40109(13) 0.0422(5) Uani 1 1 d .
O1 O 0.7428(2) 0.33666(18) 0.33727(14) 0.0313(5) Uani 1 1 d .
O2 O 0.7116(2) 0.35677(19) 0.60330(15) 0.0346(6) Uani 1 1 d .
O3 O 1.08595(19) 0.44878(18) 0.42294(14) 0.0273(5) Uani 1 1 d .
O4 O 1.1000(2) 0.13508(19) 0.63919(15) 0.0345(5) Uani 1 1 d .
O5 O 0.7875(3) 0.5956(3) 0.13852(19) 0.0665(8) Uani 1 1 d .
O6 O 0.6689(3) 0.0214(3) 0.86719(19) 0.0598(8) Uani 1 1 d .
C1 C 1.2591(3) 0.1696(2) 0.33342(18) 0.0167(6) Uani 1 1 d .
C2 C 1.3822(2) 0.0818(2) 0.33096(18) 0.0162(6) Uani 1 1 d .
C3 C 1.3678(2) -0.0331(2) 0.38908(18) 0.0164(6) Uani 1 1 d .
C4 C 1.2576(3) 0.2968(2) 0.28190(18) 0.0195(6) Uani 1 1 d .
C5 C 1.3709(3) 0.3670(3) 0.2809(2) 0.0252(7) Uani 1 1 d .
H5 H 1.4526 0.3312 0.312 0.03 Uiso 1 1 calc R
C6 C 1.3646(3) 0.4873(3) 0.2351(2) 0.0376(8) Uani 1 1 d .
H6 H 1.4412 0.5347 0.2343 0.045 Uiso 1 1 calc R
C7 C 1.2465(4) 0.5369(3) 0.1911(3) 0.0478(10) Uani 1 1 d .
C8 C 1.1323(4) 0.4733(3) 0.1900(2) 0.0435(9) Uani 1 1 d .
H8 H 1.051 0.5111 0.1591 0.052 Uiso 1 1 calc R
C9 C 1.1394(3) 0.3529(3) 0.2352(2) 0.0282(7) Uani 1 1 d .
H9 H 1.0622 0.3068 0.2347 0.034 Uiso 1 1 calc R
C10 C 1.5228(3) 0.1135(2) 0.26885(18) 0.0170(6) Uani 1 1 d .
C11 C 1.5224(3) 0.1698(3) 0.17850(19) 0.0228(7) Uani 1 1 d .
H11 H 1.431 0.1847 0.1551 0.027 Uiso 1 1 calc R
C12 C 1.6503(3) 0.2050(3) 0.1215(2) 0.0270(7) Uani 1 1 d .
H12 H 1.6485 0.2434 0.0596 0.032 Uiso 1 1 calc R
C13 C 1.7806(3) 0.1825(3) 0.1573(2) 0.0264(7) Uani 1 1 d .
C14 C 1.7888(3) 0.1256(3) 0.2449(2) 0.0238(7) Uani 1 1 d .
H14 H 1.8814 0.1103 0.2669 0.029 Uiso 1 1 calc R
C15 C 1.6582(3) 0.0900(2) 0.30208(19) 0.0197(6) Uani 1 1 d .
H15 H 1.6616 0.0499 0.3636 0.024 Uiso 1 1 calc R
C16 C 1.4796(3) -0.1393(2) 0.39062(19) 0.0174(6) Uani 1 1 d .
C17 C 1.5387(3) -0.1731(3) 0.3117(2) 0.0227(7) Uani 1 1 d .
H17 H 1.5135 -0.1247 0.2556 0.027 Uiso 1 1 calc R
C18 C 1.6341(3) -0.2777(3) 0.3158(2) 0.0258(7) Uani 1 1 d .
H18 H 1.6748 -0.3017 0.2628 0.031 Uiso 1 1 calc R
C19 C 1.6685(3) -0.3454(3) 0.3976(2) 0.0275(7) Uani 1 1 d .
C20 C 1.6146(3) -0.3153(3) 0.4759(2) 0.0239(7) Uani 1 1 d .
H20 H 1.6407 -0.3647 0.5315 0.029 Uiso 1 1 calc R
C21 C 1.5205(3) -0.2103(2) 0.47162(19) 0.0191(6) Uani 1 1 d .
H21 H 1.4834 -0.1865 0.5251 0.023 Uiso 1 1 calc R
C22 C 0.8112(3) 0.2929(2) 0.3931(2) 0.0199(6) Uani 1 1 d .
C23 C 0.7891(3) 0.3063(3) 0.5589(2) 0.0218(6) Uani 1 1 d .
C24 C 1.0266(3) 0.3637(3) 0.44616(19) 0.0193(6) Uani 1 1 d .
C25 C 1.0346(3) 0.1684(2) 0.5808(2) 0.0231(7) Uani 1 1 d .
C26 C 0.7448(4) 0.5207(4) 0.0908(3) 0.0709(14) Uani 1 1 d .
H26A H 0.6877 0.4557 0.1324 0.085 Uiso 1 1 calc R
H26B H 0.8333 0.484 0.0584 0.085 Uiso 1 1 calc R
C27 C 0.6488(4) 0.6049(4) 0.0253(3) 0.0711(14) Uani 1 1 d .
H27A H 0.6502 0.5756 -0.0281 0.085 Uiso 1 1 calc R
H27B H 0.5447 0.6173 0.0541 0.085 Uiso 1 1 calc R
C28 C 0.7276(6) 0.7171(5) 0.0023(4) 0.1021(19) Uani 1 1 d .
H28A H 0.7955 0.7252 -0.0553 0.123 Uiso 1 1 calc R
H28B H 0.6548 0.7892 -0.0034 0.123 Uiso 1 1 calc R
C29 C 0.8107(5) 0.7051(4) 0.0746(3) 0.0712(13) Uani 1 1 d .
H29A H 0.918 0.7082 0.0509 0.085 Uiso 1 1 calc R
H29B H 0.7777 0.7724 0.1026 0.085 Uiso 1 1 calc R
C30 C 0.6774(4) 0.0681(4) 0.9394(3) 0.0526(10) Uani 1 1 d .
H30A H 0.6241 0.0198 0.996 0.063 Uiso 1 1 calc R
H30B H 0.6328 0.1526 0.9284 0.063 Uiso 1 1 calc R
C31 C 0.8403(3) 0.0608(3) 0.9449(2) 0.0442(9) Uani 1 1 d .
H31A H 0.8619 0.1249 0.9694 0.053 Uiso 1 1 calc R
H31B H 0.8751 -0.0186 0.9827 0.053 Uiso 1 1 calc R
C32 C 0.9110(3) 0.0781(3) 0.8491(2) 0.0468(10) Uani 1 1 d .
H32A H 0.9257 0.1639 0.8199 0.056 Uiso 1 1 calc R
H32B H 1.0084 0.0297 0.8448 0.056 Uiso 1 1 calc R
C33 C 0.8034(4) 0.0362(5) 0.8072(3) 0.0747(14) Uani 1 1 d .
H33A H 0.7856 0.0959 0.7501 0.09 Uiso 1 1 calc R
H33B H 0.844 -0.0413 0.7939 0.09 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C23 Mn1 C24 89.76(11) . .
C23 Mn1 C25 89.33(12) . .
C24 Mn1 C25 90.90(12) . .
C23 Mn1 C22 90.26(12) . .
C24 Mn1 C22 88.91(12) . .
C25 Mn1 C22 179.55(13) . .
C23 Mn1 P1 92.68(9) . 2_756
C24 Mn1 P1 177.53(8) . 2_756
C25 Mn1 P1 88.77(9) . 2_756
C22 Mn1 P1 91.43(8) . 2_756
C23 Mn1 P2 175.78(10) . .
C24 Mn1 P2 93.40(8) . .
C25 Mn1 P2 87.83(9) . .
C22 Mn1 P2 92.59(8) . .
P1 Mn1 P2 84.15(3) 2_756 .
C3 P1 P2 94.62(10) . .
C3 P1 Mn1 125.72(9) . 2_756
P2 P1 Mn1 123.11(3) . 2_756
C1 P2 P1 94.59(9) . .
C1 P2 Mn1 125.51(9) . .
P1 P2 Mn1 122.42(4) . .
C29 O5 C26 105.0(3) . .
C30 O6 C33 108.6(3) . .
C2 C1 C4 125.3(2) . .
C2 C1 P2 115.6(2) . .
C4 C1 P2 119.03(18) . .
C3 C2 C1 117.9(2) . .
C3 C2 C10 121.9(2) . .
C1 C2 C10 120.3(2) . .
C2 C3 C16 125.5(2) . .
C2 C3 P1 116.16(19) . .
C16 C3 P1 118.3(2) . .
C9 C4 C5 118.0(3) . .
C9 C4 C1 120.6(2) . .
C5 C4 C1 121.4(2) . .
C6 C5 C4 120.5(3) . .
C7 C6 C5 118.8(3) . .
C6 C7 F1 118.4(3) . .
C6 C7 C8 123.4(3) . .
F1 C7 C8 118.2(3) . .
C7 C8 C9 117.7(3) . .
C8 C9 C4 121.6(3) . .
C11 C10 C15 118.5(2) . .
C11 C10 C2 121.5(2) . .
C15 C10 C2 120.0(2) . .
C12 C11 C10 122.0(3) . .
C13 C12 C11 117.7(3) . .
C14 C13 F2 118.2(2) . .
C14 C13 C12 123.1(2) . .
F2 C13 C12 118.6(3) . .
C13 C14 C15 118.7(2) . .
C10 C15 C14 120.0(3) . .
C21 C16 C17 119.0(2) . .
C21 C16 C3 120.0(2) . .
C17 C16 C3 120.9(2) . .
C18 C17 C16 119.8(3) . .
C19 C18 C17 118.7(3) . .
C20 C19 C18 123.4(3) . .
C20 C19 F3 118.2(3) . .
C18 C19 F3 118.4(3) . .
C19 C20 C21 117.8(3) . .
C20 C21 C16 121.2(3) . .
O1 C22 Mn1 176.4(2) . .
O2 C23 Mn1 176.5(2) . .
O3 C24 Mn1 177.1(2) . .
O4 C25 Mn1 177.0(3) . .
O5 C26 C27 104.8(3) . .
C28 C27 C26 99.9(3) . .
C29 C28 C27 106.6(4) . .
O5 C29 C28 109.3(4) . .
O6 C30 C31 105.7(3) . .
C32 C31 C30 103.0(3) . .
C33 C32 C31 104.1(3) . .
O6 C33 C32 108.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C23 1.831(3) .
Mn1 C24 1.832(3) .
Mn1 C25 1.857(3) .
Mn1 C22 1.874(3) .
Mn1 P1 2.3661(8) 2_756
Mn1 P2 2.3676(8) .
P1 C3 1.750(3) .
P1 P2 2.1122(10) .
P1 Mn1 2.3661(8) 2_756
P2 C1 1.750(2) .
F1 C7 1.370(4) .
F2 C13 1.368(3) .
F3 C19 1.368(3) .
O1 C22 1.129(3) .
O2 C23 1.129(3) .
O3 C24 1.133(3) .
O4 C25 1.134(3) .
O5 C29 1.396(4) .
O5 C26 1.433(5) .
O6 C30 1.410(4) .
O6 C33 1.411(4) .
C1 C2 1.416(3) .
C1 C4 1.471(4) .
C2 C3 1.396(4) .
C2 C10 1.492(3) .
C3 C16 1.489(3) .
C4 C9 1.399(4) .
C4 C5 1.405(4) .
C5 C6 1.378(4) .
C6 C7 1.362(5) .
C7 C8 1.371(5) .
C8 C9 1.377(4) .
C10 C11 1.384(4) .
C10 C15 1.396(3) .
C11 C12 1.376(4) .
C12 C13 1.374(4) .
C13 C14 1.357(4) .
C14 C15 1.398(3) .
C16 C21 1.389(4) .
C16 C17 1.401(4) .
C17 C18 1.388(4) .
C18 C19 1.367(4) .
C19 C20 1.364(4) .
C20 C21 1.386(4) .
C26 C27 1.517(5) .
C27 C28 1.504(6) .
C28 C29 1.444(6) .
C30 C31 1.503(4) .
C31 C32 1.496(5) .
C32 C33 1.484(5) .
