#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100869.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_1100869
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            'C64 H50 Mn2 O10 P4'
_chemical_formula_weight         1212.80
_chemical_name_systematic
'fac-[(2-methoxycarbonylethynil)tricarbonyl(bis(diphenylphosphanyl)methane) manganese(I)]'
_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
_cell_angle_alpha                69.7090(5)
_cell_angle_beta                 88.5567(5)
_cell_angle_gamma                89.6242(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5092(1)
_cell_length_b                   17.3418(2)
_cell_length_c                   18.1765(2)
_cell_measurement_reflns_used    45152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.19
_cell_volume                     2810.52(5)
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45152
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         11005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0541P)²+1.3205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                9477
_reflns_number_total             11005
_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^)+(0.0541P)^2^+1.3205P] 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^)+(0.0541P)^2^+1.3205P] 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      P-1
_cod_database_code               1100869
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.30073(2) 0.647735(13) -0.000238(13) 0.01378(8) Uani 1 d . . .
P11 P 0.43691(4) 0.64401(2) 0.10483(2) 0.01402(9) Uani 1 d . . .
P12 P 0.40707(4) 0.77466(2) -0.03221(2) 0.01370(9) Uani 1 d . . .
O11 O 0.51806(13) 0.58521(8) -0.08568(7) 0.0282(3) Uani 1 d . . .
O12 O 0.11833(15) 0.69412(9) -0.13880(8) 0.0391(3) Uani 1 d . . .
O13 O 0.17600(13) 0.48184(7) 0.07763(7) 0.0261(3) Uani 1 d . . .
O14 O -0.14650(13) 0.79924(8) 0.06368(8) 0.0313(3) Uani 1 d . . .
O15 O -0.10978(13) 0.71785(9) 0.18347(7) 0.0345(3) Uani 1 d . . .
C11 C 0.43648(17) 0.60952(10) -0.05136(9) 0.0183(3) Uani 1 d . . .
C12 C 0.18901(17) 0.67542(10) -0.08562(10) 0.0222(3) Uani 1 d . . .
C13 C 0.22580(16) 0.54518(10) 0.04668(9) 0.0190(3) Uani 1 d . . .
C14 C 0.14933(16) 0.68841(9) 0.05356(9) 0.0160(3) Uani 1 d . . .
C15 C 0.04961(17) 0.71236(10) 0.08206(9) 0.0188(3) Uani 1 d . . .
C16 C -0.07314(17) 0.74567(10) 0.10703(10) 0.0207(3) Uani 1 d . . .
C17 C -0.0260(2) 0.65471(13) 0.23614(11) 0.0389(5) Uani 1 d . . .
H17A H -0.0590 0.6444 0.2902 0.058 Uiso 1 calc R . .
H17B H 0.0726 0.6723 0.2303 0.058 Uiso 1 calc R . .
H17C H -0.0343 0.6042 0.2240 0.058 Uiso 1 calc R . .
C18 C 0.48299(17) 0.75460(9) 0.06578(9) 0.0166(3) Uani 1 d . . .
H18A H 0.5858 0.7643 0.0630 0.020 Uiso 1 calc R . .
H18B H 0.4357 0.7862 0.0953 0.020 Uiso 1 calc R . .
C111 C 0.35926(16) 0.62226(10) 0.20240(9) 0.0170(3) Uani 1 d . . .
C112 C 0.38218(17) 0.67228(11) 0.24709(9) 0.0222(3) Uani 1 d . . .
H112 H 0.4338 0.7221 0.2250 0.027 Uiso 1 calc R . .
C113 C 0.32959(18) 0.64921(12) 0.32375(10) 0.0266(4) Uani 1 d . . .
H113 H 0.3451 0.6835 0.3537 0.032 Uiso 1 calc R . .
C114 C 0.25506(18) 0.57687(11) 0.35656(10) 0.0271(4) Uani 1 d . . .
H114 H 0.2199 0.5612 0.4091 0.033 Uiso 1 calc R . .
C115 C 0.23173(19) 0.52714(11) 0.31252(10) 0.0287(4) Uani 1 d . . .
H115 H 0.1807 0.4772 0.3350 0.034 Uiso 1 calc R . .
C116 C 0.28257(18) 0.54999(10) 0.23585(10) 0.0242(3) Uani 1 d . . .
H116 H 0.2649 0.5160 0.2058 0.029 Uiso 1 calc R . .
C121 C 0.60300(16) 0.58787(10) 0.12573(9) 0.0172(3) Uani 1 d . . .
C122 C 0.70693(16) 0.60331(10) 0.06683(9) 0.0202(3) Uani 1 d . . .
H122 H 0.6919 0.6440 0.0169 0.024 Uiso 1 calc R . .
C123 C 0.83206(17) 0.55968(11) 0.08076(10) 0.0230(3) Uani 1 d . . .
H123 H 0.9030 0.5713 0.0406 0.028 Uiso 1 calc R . .
C124 C 0.85429(18) 0.49911(12) 0.15293(11) 0.0297(4) Uani 1 d . . .
H124 H 0.9394 0.4687 0.1620 0.036 Uiso 1 calc R . .
C125 C 0.7521(2) 0.48335(13) 0.21147(12) 0.0374(5) Uani 1 d . . .
H125 H 0.7672 0.4421 0.2611 0.045 Uiso 1 calc R . .
C126 C 0.62700(19) 0.52755(11) 0.19824(10) 0.0293(4) Uani 1 d . . .
H126 H 0.5574 0.5165 0.2390 0.035 Uiso 1 calc R . .
C131 C 0.31150(16) 0.87155(9) -0.05377(9) 0.0165(3) Uani 1 d . . .
C132 C 0.38456(18) 0.94227(10) -0.05738(9) 0.0204(3) Uani 1 d . . .
H132 H 0.4836 0.9403 -0.0512 0.024 Uiso 1 calc R . .
C133 C 0.3129(2) 1.01585(10) -0.07005(10) 0.0263(4) Uani 1 d . . .
H133 H 0.3631 1.0639 -0.0724 0.032 Uiso 1 calc R . .
C134 C 0.1683(2) 1.01918(11) -0.07916(10) 0.0274(4) Uani 1 d . . .
H134 H 0.1195 1.0693 -0.0873 0.033 Uiso 1 calc R . .
C135 C 0.09522(18) 0.94938(11) -0.07635(10) 0.0254(4) Uani 1 d . . .
H135 H -0.0037 0.9520 -0.0831 0.030 Uiso 1 calc R . .
C136 C 0.16575(17) 0.87530(10) -0.06375(9) 0.0202(3) Uani 1 d . . .
H136 H 0.1151 0.8276 -0.0619 0.024 Uiso 1 calc R . .
C141 C 0.54908(16) 0.80261(9) -0.10607(9) 0.0158(3) Uani 1 d . . .
C142 C 0.68763(17) 0.81551(11) -0.09019(10) 0.0244(4) Uani 1 d . . .
H142 H 0.7130 0.8097 -0.0383 0.029 Uiso 1 calc R . .
C143 C 0.78930(18) 0.83700(12) -0.15064(11) 0.0295(4) Uani 1 d . . .
H143 H 0.8840 0.8452 -0.1395 0.035 Uiso 1 calc R . .
C144 C 0.75365(18) 0.84644(11) -0.22644(10) 0.0259(4) Uani 1 d . . .
H144 H 0.8233 0.8615 -0.2674 0.031 Uiso 1 calc R . .
C145 C 0.61551(18) 0.83379(10) -0.24251(10) 0.0226(3) Uani 1 d . . .
H145 H 0.5905 0.8405 -0.2946 0.027 Uiso 1 calc R . .
C146 C 0.51420(16) 0.81143(10) -0.18295(9) 0.0193(3) Uani 1 d . . .
H146 H 0.4202 0.8020 -0.1943 0.023 Uiso 1 calc R . .
Mn2 Mn 0.79715(2) 0.150083(13) 0.494096(13) 0.01372(8) Uani 1 d . . .
P21 P 0.92082(4) 0.14016(2) 0.60527(2) 0.01402(9) Uani 1 d . . .
P22 P 0.90938(4) 0.27406(2) 0.46936(2) 0.01351(9) Uani 1 d . . .
O21 O 1.02543(13) 0.08505(8) 0.41722(7) 0.0272(3) Uani 1 d . . .
O22 O 0.63848(15) 0.20610(9) 0.34651(8) 0.0377(3) Uani 1 d . . .
O23 O 0.65916(13) -0.01343(7) 0.56358(7) 0.0274(3) Uani 1 d . . .
O24 O 0.33350(12) 0.28021(8) 0.58971(7) 0.0276(3) Uani 1 d . . .
O25 O 0.42922(13) 0.18796(8) 0.69612(7) 0.0296(3) Uani 1 d . . .
C21 C 0.93888(17) 0.11031(10) 0.44795(9) 0.0179(3) Uani 1 d . . .
C22 C 0.69948(17) 0.18300(10) 0.40370(10) 0.0218(3) Uani 1 d . . .
C23 C 0.71417(16) 0.04884(10) 0.53556(9) 0.0193(3) Uani 1 d . . .
C24 C 0.64101(16) 0.19043(9) 0.54526(9) 0.0169(3) Uani 1 d . . .
C25 C 0.54187(17) 0.21057(10) 0.57742(9) 0.0202(3) Uani 1 d . . .
C26 C 0.42515(16) 0.23073(10) 0.61868(9) 0.0192(3) Uani 1 d . . .
C27 C 0.3140(2) 0.20343(14) 0.74204(11) 0.0388(5) Uani 1 d . . .
H27A H 0.3304 0.1745 0.7979 0.058 Uiso 1 calc R . .
H27B H 0.2262 0.1836 0.7276 0.058 Uiso 1 calc R . .
H27C H 0.3069 0.2626 0.7319 0.058 Uiso 1 calc R . .
C28 C 0.97401(16) 0.25012(9) 0.57005(8) 0.0158(3) Uani 1 d . . .
H28A H 0.9246 0.2818 0.5989 0.019 Uiso 1 calc R . .
H28B H 1.0770 0.2575 0.5711 0.019 Uiso 1 calc R . .
C211 C 0.83290(16) 0.11874(9) 0.70044(9) 0.0171(3) Uani 1 d . . .
C212 C 0.88275(17) 0.15210(11) 0.75472(10) 0.0237(3) Uani 1 d . . .
H212 H 0.9604 0.1890 0.7410 0.028 Uiso 1 calc R . .
C213 C 0.81933(19) 0.13161(11) 0.82848(10) 0.0266(4) Uani 1 d . . .
H213 H 0.8533 0.1546 0.8651 0.032 Uiso 1 calc R . .
C214 C 0.70653(19) 0.07769(11) 0.84886(10) 0.0273(4) Uani 1 d . . .
H214 H 0.6639 0.0633 0.8997 0.033 Uiso 1 calc R . .
C215 C 0.6554(2) 0.04455(11) 0.79533(10) 0.0304(4) Uani 1 d . . .
H215 H 0.5777 0.0077 0.8094 0.037 Uiso 1 calc R . .
C216 C 0.71831(18) 0.06554(10) 0.72115(10) 0.0255(4) Uani 1 d . . .
H216 H 0.6828 0.0434 0.6843 0.031 Uiso 1 calc R . .
C221 C 1.08362(16) 0.08151(9) 0.63067(9) 0.0172(3) Uani 1 d . . .
C222 C 1.19453(16) 0.09819(10) 0.57570(9) 0.0193(3) Uani 1 d . . .
H222 H 1.1842 0.1395 0.5256 0.023 Uiso 1 calc R . .
C223 C 1.31967(17) 0.05506(10) 0.59351(10) 0.0226(3) Uani 1 d . . .
H223 H 1.3952 0.0675 0.5560 0.027 Uiso 1 calc R . .
C224 C 1.33480(19) -0.00600(12) 0.66570(11) 0.0301(4) Uani 1 d . . .
H224 H 1.4205 -0.0357 0.6778 0.036 Uiso 1 calc R . .
C225 C 1.2252(2) -0.02388(13) 0.72029(11) 0.0390(5) Uani 1 d . . .
H225 H 1.2355 -0.0661 0.7698 0.047 Uiso 1 calc R . .
C226 C 1.0996(2) 0.01965(11) 0.70315(10) 0.0290(4) Uani 1 d . . .
H226 H 1.0246 0.0071 0.7410 0.035 Uiso 1 calc R . .
C231 C 1.05889(16) 0.29815(9) 0.40023(9) 0.0157(3) Uani 1 d . . .
C232 C 1.19791(17) 0.30162(10) 0.42103(10) 0.0211(3) Uani 1 d . . .
H232 H 1.2197 0.2932 0.4740 0.025 Uiso 1 calc R . .
C233 C 1.30529(18) 0.31757(11) 0.36380(11) 0.0270(4) Uani 1 d . . .
H233 H 1.4003 0.3190 0.3782 0.032 Uiso 1 calc R . .
C234 C 1.27452(18) 0.33129(10) 0.28625(10) 0.0264(4) Uani 1 d . . .
H234 H 1.3481 0.3426 0.2476 0.032 Uiso 1 calc R . .
C235 C 1.13567(19) 0.32843(10) 0.26500(10) 0.0242(4) Uani 1 d . . .
H235 H 1.1142 0.3382 0.2118 0.029 Uiso 1 calc R . .
C236 C 1.02886(17) 0.31123(10) 0.32160(9) 0.0203(3) Uani 1 d . . .
H236 H 0.9343 0.3083 0.3071 0.024 Uiso 1 calc R . .
C241 C 0.82083(16) 0.37339(9) 0.44502(9) 0.0165(3) Uani 1 d . . .
C242 C 0.89765(17) 0.44347(10) 0.44047(9) 0.0205(3) Uani 1 d . . .
H242 H 0.9965 0.4399 0.4474 0.025 Uiso 1 calc R . .
C243 C 0.8296(2) 0.51846(10) 0.42587(10) 0.0258(4) Uani 1 d . . .
H243 H 0.8821 0.5658 0.4232 0.031 Uiso 1 calc R . .
C244 C 0.6854(2) 0.52444(11) 0.41522(10) 0.0294(4) Uani 1 d . . .
H244 H 0.6393 0.5756 0.4056 0.035 Uiso 1 calc R . .
C245 C 0.60914(19) 0.45549(11) 0.41871(11) 0.0298(4) Uani 1 d . . .
H245 H 0.5106 0.4597 0.4109 0.036 Uiso 1 calc R . .
C246 C 0.67581(17) 0.38010(10) 0.43354(10) 0.0226(3) Uani 1 d . . .
H246 H 0.6226 0.3331 0.4359 0.027 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'
Mn Mn 0.3368 0.7283 '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'
P P 0.1023 0.0942 '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'
