#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100870.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_1100870
loop_
_publ_author_name
'Ruiz, J.'
'Quesada, R.'
'Vivanco, M.'
'Castellano, E. E.'
'Piro, O. E.'
_publ_section_title
;
 Stepwise Formation of σ-Alkynyl, Vinylidene, and Vinylphosphonium
 Complexes of Manganese(I)
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2542
_journal_page_last               2545
_journal_paper_doi               10.1021/om050146c
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C32 H26 B F4 Mn O5 P2'
_chemical_formula_weight         694.22
_chemical_name_systematic
'fac-[tricarbonyl(2-methoxycarbonylvinyliden(diphenylphosphanylmethyl)diphenylphosphorane)maganese(I)] tetrafluoroborate'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.650(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2407(2)
_cell_length_b                   16.6566(4)
_cell_length_c                   18.3683(4)
_cell_measurement_reflns_used    22022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.65
_cell_volume                     3118.0(1)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD with φ and ω scans'
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22022
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       0.0047(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0461P)²+2.0141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                4655
_reflns_number_total             5480
_reflns_threshold_expression     >2σ(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+2.0141P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+2.0141P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2~1~/c
_cod_database_code               1100870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.93171(3) 0.181639(19) 0.221905(17) 0.01814(12) Uani 1 d . . .
P1 P 0.85675(5) 0.21032(3) 0.33392(3) 0.01820(15) Uani 1 d . . .
P2 P 0.66605(5) 0.09088(3) 0.26595(3) 0.01868(15) Uani 1 d . . .
B B 0.3918(3) 0.23558(19) 0.39605(16) 0.0302(6) Uani 1 d . . .
F1 F 0.49390(16) 0.22549(12) 0.45046(8) 0.0519(5) Uani 1 d . . .
F2 F 0.43176(17) 0.28708(12) 0.34391(11) 0.0606(5) Uani 1 d . . .
F3 F 0.36634(19) 0.16121(12) 0.36386(12) 0.0662(6) Uani 1 d . . .
F4 F 0.28007(15) 0.26384(12) 0.42347(10) 0.0544(5) Uani 1 d . . .
O1 O 0.72166(17) 0.29027(11) 0.16291(10) 0.0325(4) Uani 1 d . . .
O2 O 1.12908(18) 0.31370(11) 0.22474(11) 0.0368(4) Uani 1 d . . .
O3 O 0.9473(2) 0.14554(13) 0.06452(10) 0.0446(5) Uani 1 d . . .
O4 O 1.08137(14) 0.09876(9) 0.25177(8) 0.0208(3) Uani 1 d . . .
O5 O 1.12072(14) -0.02942(9) 0.28548(8) 0.0228(3) Uani 1 d . . .
C1 C 0.8043(2) 0.24757(14) 0.18727(12) 0.0230(5) Uani 1 d . . .
C2 C 1.0531(2) 0.26297(14) 0.22409(12) 0.0244(5) Uani 1 d . . .
C3 C 0.9470(2) 0.15711(14) 0.12572(13) 0.0262(5) Uani 1 d . . .
C4 C 1.0416(2) 0.03060(13) 0.26513(11) 0.0198(5) Uani 1 d . . .
C5 C 1.2601(2) -0.01051(15) 0.29511(14) 0.0284(5) Uani 1 d . . .
H5A H 1.3095 -0.0581 0.3130 0.043 Uiso 1 calc R . .
H5B H 1.2755 0.0332 0.3307 0.043 Uiso 1 calc R . .
H5C H 1.2891 0.0062 0.2481 0.043 Uiso 1 calc R . .
C6 C 0.9012(2) 0.01577(13) 0.26313(11) 0.0202(5) Uani 1 d . . .
H6 H 0.8644 -0.0345 0.2747 0.024 Uiso 1 calc R . .
C7 C 0.8297(2) 0.08106(13) 0.24312(11) 0.0191(5) Uani 1 d . . .
C8 C 0.6810(2) 0.18078(13) 0.32201(12) 0.0201(5) Uani 1 d . . .
H8A H 0.6491 0.1701 0.3702 0.024 Uiso 1 calc R . .
H8B H 0.6276 0.2246 0.2979 0.024 Uiso 1 calc R . .
C111 C 0.9247(2) 0.15961(14) 0.41680(12) 0.0229(5) Uani 1 d . . .
C112 C 1.0557(2) 0.13675(16) 0.42124(13) 0.0295(5) Uani 1 d . . .
H112 H 1.1044 0.1436 0.3802 0.035 Uiso 1 calc R . .
C113 C 1.1154(3) 0.10396(19) 0.48530(15) 0.0430(7) Uani 1 d . . .
H113 H 1.2054 0.0891 0.4884 0.052 Uiso 1 calc R . .
C114 C 1.0446(3) 0.09278(19) 0.54475(15) 0.0480(8) Uani 1 d . . .
H114 H 1.0853 0.0688 0.5882 0.058 Uiso 1 calc R . .
C115 C 0.9152(3) 0.11625(18) 0.54122(14) 0.0426(7) Uani 1 d . . .
H115 H 0.8674 0.1091 0.5825 0.051 Uiso 1 calc R . .
C116 C 0.8539(3) 0.15029(15) 0.47768(13) 0.0305(6) Uani 1 d . . .
H116 H 0.7649 0.1670 0.4756 0.037 Uiso 1 calc R . .
C121 C 0.8541(2) 0.31486(13) 0.36354(12) 0.0209(5) Uani 1 d . . .
C122 C 0.9758(2) 0.35225(14) 0.37964(12) 0.0236(5) Uani 1 d . . .
H122 H 1.0545 0.3236 0.3743 0.028 Uiso 1 calc R . .
C123 C 0.9811(2) 0.43139(15) 0.40344(12) 0.0269(5) Uani 1 d . . .
H123 H 1.0638 0.4567 0.4146 0.032 Uiso 1 calc R . .
C124 C 0.8667(2) 0.47390(15) 0.41099(13) 0.0297(6) Uani 1 d . . .
H124 H 0.8710 0.5281 0.4270 0.036 Uiso 1 calc R . .
C125 C 0.7465(3) 0.43693(15) 0.39507(14) 0.0315(6) Uani 1 d . . .
H125 H 0.6682 0.4660 0.4003 0.038 Uiso 1 calc R . .
C126 C 0.7392(2) 0.35751(14) 0.37143(13) 0.0277(5) Uani 1 d . . .
H126 H 0.6562 0.3325 0.3607 0.033 Uiso 1 calc R . .
C211 C 0.5556(2) 0.10817(13) 0.18566(12) 0.0213(5) Uani 1 d . . .
C212 C 0.4302(2) 0.13814(14) 0.19287(13) 0.0252(5) Uani 1 d . . .
H212 H 0.4038 0.1490 0.2400 0.030 Uiso 1 calc R . .
C213 C 0.3449(2) 0.15195(15) 0.13128(15) 0.0328(6) Uani 1 d . . .
H213 H 0.2594 0.1722 0.1361 0.039 Uiso 1 calc R . .
C214 C 0.3832(3) 0.13639(17) 0.06245(15) 0.0377(6) Uani 1 d . . .
H214 H 0.3244 0.1464 0.0202 0.045 Uiso 1 calc R . .
C215 C 0.5073(3) 0.10622(18) 0.05518(14) 0.0395(7) Uani 1 d . . .
H215 H 0.5330 0.0953 0.0079 0.047 Uiso 1 calc R . .
C216 C 0.5938(2) 0.09187(16) 0.11638(13) 0.0309(6) Uani 1 d . . .
H216 H 0.6788 0.0710 0.1113 0.037 Uiso 1 calc R . .
C221 C 0.6121(2) 0.00610(14) 0.31530(12) 0.0208(5) Uani 1 d . . .
C222 C 0.5938(2) 0.00841(15) 0.38952(13) 0.0265(5) Uani 1 d . . .
H222 H 0.6013 0.0578 0.4155 0.032 Uiso 1 calc R . .
C223 C 0.5645(2) -0.06166(15) 0.42519(13) 0.0285(5) Uani 1 d . . .
H223 H 0.5513 -0.0600 0.4756 0.034 Uiso 1 calc R . .
C224 C 0.5543(2) -0.13398(15) 0.38811(14) 0.0280(5) Uani 1 d . . .
H224 H 0.5356 -0.1818 0.4132 0.034 Uiso 1 calc R . .
C225 C 0.5715(2) -0.13657(15) 0.31415(14) 0.0270(5) Uani 1 d . . .
H225 H 0.5641 -0.1862 0.2886 0.032 Uiso 1 calc R . .
C226 C 0.5995(2) -0.06695(14) 0.27762(13) 0.0239(5) Uani 1 d . . .
H226 H 0.6101 -0.0687 0.2269 0.029 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
