#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:22:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179813 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/09/7010994.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_7010994
loop_
_publ_author_name
'Michael G. B. Drew'
'Vitor Félix'
'Carlos C. Romão'
'Beatriz Royo'
_publ_section_title
;
 Bis-indenyl molybdenum(IV) halide complexes: synthesis and X-ray
 studies
;
_journal_issue                   4
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              584
_journal_page_last               590
_journal_paper_doi               10.1039/b106540h
_journal_year                    2002
_chemical_formula_moiety         '[Ind2Mo(CO)Br][BF4]'
_chemical_formula_sum            'C19 H14 B Br F4 Mo O'
_chemical_formula_weight         520.95
_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_creation_method           SHELXL-97
_cell_angle_alpha                96.67(1)
_cell_angle_beta                 97.05(1)
_cell_angle_gamma                112.66(1)
_cell_formula_units_Z            2
_cell_length_a                   8.928(11)
_cell_length_b                   9.285(14)
_cell_length_c                   12.402(17)
_cell_measurement_temperature    293(2)
_cell_volume                     926(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3186
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    2.908
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             508
_refine_diff_density_max         1.586
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.003(3)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[σ²(Fo²)+(0.1592P)²+1.0659P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2216
_reflns_number_gt                2324
_reflns_number_total             3186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106540h.txt
_cod_data_source_block           compound_1_[Ind2Mo(CO)Br][BF4]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.1592P)^2^+1.0659P] 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^)+(0.1592P)^2^+1.0659P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        926(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010994
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
Mo1 Mo 0.78713(8) 0.68509(7) 0.73763(5) 0.0449(3) Uani 1 d . . .
Br1 Br 0.67053(12) 0.81099(11) 0.58647(7) 0.0631(4) Uani 1 d . . .
C100 C 0.5465(12) 0.5590(11) 0.7282(7) 0.061(2) Uani 1 d . . .
O100 O 0.4079(8) 0.4846(10) 0.7231(7) 0.086(2) Uani 1 d . . .
C11 C 0.7638(12) 0.7249(11) 0.9184(7) 0.062(2) Uani 1 d . . .
H11 H 0.6935 0.6439 0.9490 0.075 Uiso 1 calc R . .
C12 C 0.7211(10) 0.8338(10) 0.8654(6) 0.0528(18) Uani 1 d . . .
H12 H 0.6149 0.8297 0.8484 0.063 Uiso 1 calc R . .
C13 C 0.8664(9) 0.9511(9) 0.8419(6) 0.0465(16) Uani 1 d . . .
C14 C 0.8958(12) 1.0926(10) 0.7998(7) 0.060(2) Uani 1 d . . .
H14 H 0.8111 1.1245 0.7798 0.072 Uiso 1 calc R . .
C15 C 1.0551(13) 1.1807(12) 0.7899(8) 0.066(2) Uani 1 d . . .
H15 H 1.0782 1.2752 0.7634 0.080 Uiso 1 calc R . .
C16 C 1.1828(13) 1.1350(11) 0.8177(7) 0.065(2) Uani 1 d . . .
H16 H 1.2874 1.1992 0.8070 0.078 Uiso 1 calc R . .
C17 C 1.1643(11) 1.0033(11) 0.8591(7) 0.060(2) Uani 1 d . . .
H17 H 1.2531 0.9765 0.8782 0.072 Uiso 1 calc R . .
C18 C 0.9982(10) 0.9045(10) 0.8726(6) 0.0512(18) Uani 1 d . . .
C19 C 0.9326(10) 0.7605(10) 0.9169(6) 0.0515(18) Uani 1 d . . .
H19 H 0.9905 0.7019 0.9403 0.062 Uiso 1 calc R . .
C21 C 0.7709(13) 0.4334(10) 0.7014(8) 0.065(2) Uani 1 d . . .
H21 H 0.6953 0.3524 0.7291 0.078 Uiso 1 calc R . .
C22 C 0.7395(12) 0.4849(10) 0.5984(7) 0.060(2) Uani 1 d . . .
H22 H 0.6384 0.4499 0.5510 0.071 Uiso 1 calc R . .
C23 C 0.8938(11) 0.6002(10) 0.5837(6) 0.0558(19) Uani 1 d . . .
C24 C 0.9390(13) 0.6873(12) 0.4953(7) 0.066(2) Uani 1 d . . .
H24 H 0.8598 0.6725 0.4341 0.079 Uiso 1 calc R . .
C25 C 1.0941(14) 0.7886(14) 0.5020(9) 0.080(3) Uani 1 d . . .
H25 H 1.1240 0.8456 0.4455 0.096 Uiso 1 calc R . .
C26 C 1.2181(14) 0.8104(15) 0.5986(10) 0.088(4) Uani 1 d . . .
H26 H 1.3272 0.8782 0.6001 0.105 Uiso 1 calc R . .
C27 C 1.1817(12) 0.7370(13) 0.6854(9) 0.071(3) Uani 1 d . . .
H27 H 1.2612 0.7579 0.7478 0.085 Uiso 1 calc R . .
C28 C 1.0153(11) 0.6256(11) 0.6772(7) 0.057(2) Uani 1 d . . .
C29 C 0.9351(12) 0.5267(11) 0.7522(7) 0.062(2) Uani 1 d . . .
H29 H 0.9839 0.5251 0.8225 0.075 Uiso 1 calc R . .
B1 B 0.6591(14) 0.2995(14) 0.9769(11) 0.066(3) Uani 1 d . . .
F11 F 0.6381(16) 0.227(2) 1.0568(12) 0.215(7) Uani 1 d . . .
F12 F 0.5573(11) 0.3643(12) 0.9601(14) 0.193(7) Uani 1 d . . .
F13 F 0.8179(8) 0.3928(10) 0.9730(8) 0.120(3) Uani 1 d . . .
F14 F 0.602(2) 0.181(2) 0.8867(15) 0.260(10) Uani 1 d . . .
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'
Mo Mo -1.6832 0.6857 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
C100 Mo1 C22 79.2(4) . . ?
C100 Mo1 C12 77.4(3) . . ?
C22 Mo1 C12 156.4(3) . . ?
C100 Mo1 C21 78.7(4) . . ?
C22 Mo1 C21 37.3(3) . . ?
C12 Mo1 C21 137.9(3) . . ?
C100 Mo1 C11 79.0(4) . . ?
C22 Mo1 C11 139.9(3) . . ?
C12 Mo1 C11 36.2(3) . . ?
C21 Mo1 C11 105.1(3) . . ?
C100 Mo1 C19 112.8(3) . . ?
C22 Mo1 C19 134.2(3) . . ?
C12 Mo1 C19 60.0(3) . . ?
C21 Mo1 C19 99.5(3) . . ?
C11 Mo1 C19 35.9(3) . . ?
C100 Mo1 C29 111.3(4) . . ?
C22 Mo1 C29 60.4(3) . . ?
C12 Mo1 C29 132.5(3) . . ?
C21 Mo1 C29 35.4(4) . . ?
C11 Mo1 C29 97.6(3) . . ?
C19 Mo1 C29 74.5(3) . . ?
C100 Mo1 C23 113.0(3) . . ?
C22 Mo1 C23 35.5(3) . . ?
C12 Mo1 C23 163.1(3) . . ?
C21 Mo1 C23 58.9(3) . . ?
C11 Mo1 C23 155.0(3) . . ?
C19 Mo1 C23 122.7(3) . . ?
C29 Mo1 C23 58.0(3) . . ?
C100 Mo1 C13 109.7(3) . . ?
C22 Mo1 C13 161.6(3) . . ?
C12 Mo1 C13 35.0(3) . . ?
C21 Mo1 C13 157.9(3) . . ?
C11 Mo1 C13 58.6(3) . . ?
C19 Mo1 C13 58.5(3) . . ?
C29 Mo1 C13 126.4(3) . . ?
C23 Mo1 C13 129.5(3) . . ?
C100 Mo1 C18 133.8(3) . . ?
C22 Mo1 C18 145.4(3) . . ?
C12 Mo1 C18 58.0(3) . . ?
C21 Mo1 C18 126.2(3) . . ?
C11 Mo1 C18 58.2(3) . . ?
C19 Mo1 C18 35.1(3) . . ?
C29 Mo1 C18 92.4(3) . . ?
C23 Mo1 C18 113.2(3) . . ?
C13 Mo1 C18 34.0(3) . . ?
C100 Mo1 C28 134.4(3) . . ?
C22 Mo1 C28 58.3(3) . . ?
C12 Mo1 C28 144.8(3) . . ?
C21 Mo1 C28 57.8(3) . . ?
C11 Mo1 C28 122.6(3) . . ?
C19 Mo1 C28 89.1(3) . . ?
C29 Mo1 C28 34.6(3) . . ?
C23 Mo1 C28 33.6(3) . . ?
C13 Mo1 C28 115.8(3) . . ?
C18 Mo1 C28 87.2(3) . . ?
C100 Mo1 Br1 80.8(3) . . ?
C22 Mo1 Br1 85.5(2) . . ?
C12 Mo1 Br1 87.8(2) . . ?
C21 Mo1 Br1 121.8(3) . . ?
C11 Mo1 Br1 123.4(2) . . ?
C19 Mo1 Br1 138.7(2) . . ?
C29 Mo1 Br1 139.0(2) . . ?
C23 Mo1 Br1 81.1(2) . . ?
C13 Mo1 Br1 80.24(18) . . ?
C18 Mo1 Br1 107.0(2) . . ?
C28 Mo1 Br1 109.2(2) . . ?
O100 C100 Mo1 179.2(8) . . ?
C12 C11 C19 108.0(7) . . ?
C12 C11 Mo1 71.2(4) . . ?
C19 C11 Mo1 73.4(4) . . ?
C11 C12 C13 109.2(7) . . ?
C11 C12 Mo1 72.5(5) . . ?
C13 C12 Mo1 79.4(4) . . ?
C14 C13 C18 120.8(7) . . ?
C14 C13 C12 132.5(8) . . ?
C18 C13 C12 106.7(7) . . ?
C14 C13 Mo1 127.6(5) . . ?
C18 C13 Mo1 73.1(4) . . ?
C12 C13 Mo1 65.5(4) . . ?
C15 C14 C13 116.9(8) . . ?
C14 C15 C16 122.7(9) . . ?
C17 C16 C15 123.7(9) . . ?
C16 C17 C18 116.5(9) . . ?
C13 C18 C19 108.2(7) . . ?
C13 C18 C17 119.4(8) . . ?
C19 C18 C17 132.3(8) . . ?
C13 C18 Mo1 72.9(5) . . ?
C19 C18 Mo1 67.4(4) . . ?
C17 C18 Mo1 127.1(5) . . ?
C11 C19 C18 107.4(7) . . ?
C11 C19 Mo1 70.7(5) . . ?
C18 C19 Mo1 77.4(4) . . ?
C29 C21 C22 108.2(8) . . ?
C29 C21 Mo1 74.6(5) . . ?
C22 C21 Mo1 70.7(5) . . ?
C23 C22 C21 106.8(8) . . ?
C23 C22 Mo1 78.5(5) . . ?
C21 C22 Mo1 72.0(5) . . ?
C28 C23 C22 108.8(8) . . ?
C28 C23 C24 119.6(9) . . ?
C22 C23 C24 131.7(9) . . ?
C28 C23 Mo1 75.7(4) . . ?
C22 C23 Mo1 66.0(4) . . ?
C24 C23 Mo1 124.3(6) . . ?
C25 C24 C23 119.6(10) . . ?
C24 C25 C26 119.8(10) . . ?
C27 C26 C25 123.1(11) . . ?
C26 C27 C28 117.0(10) . . ?
C23 C28 C27 120.8(9) . . ?
C23 C28 C29 107.4(8) . . ?
C27 C28 C29 131.8(9) . . ?
C23 C28 Mo1 70.7(4) . . ?
C27 C28 Mo1 126.1(6) . . ?
C29 C28 Mo1 66.9(4) . . ?
C21 C29 C28 108.5(8) . . ?
C21 C29 Mo1 70.0(5) . . ?
C28 C29 Mo1 78.4(4) . . ?
F11 B1 F12 112.3(13) . . ?
F11 B1 F13 115.8(12) . . ?
F12 B1 F13 114.8(9) . . ?
F11 B1 F14 104.0(15) . . ?
F12 B1 F14 100.3(14) . . ?
F13 B1 F14 107.5(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C100 1.992(10) . ?
Mo1 C22 2.254(8) . ?
Mo1 C12 2.261(8) . ?
Mo1 C21 2.272(8) . ?
Mo1 C11 2.278(8) . ?
Mo1 C19 2.313(8) . ?
Mo1 C29 2.332(8) . ?
Mo1 C23 2.418(8) . ?
Mo1 C13 2.442(7) . ?
Mo1 C18 2.445(8) . ?
Mo1 C28 2.483(7) . ?
Mo1 Br1 2.6329(10) . ?
C100 O100 1.151(11) . ?
C11 C12 1.411(12) . ?
C11 C19 1.416(12) . ?
C12 C13 1.425(11) . ?
C13 C14 1.412(11) . ?
C13 C18 1.428(11) . ?
C14 C15 1.370(13) . ?
C15 C16 1.381(14) . ?
C16 C17 1.341(13) . ?
C17 C18 1.456(12) . ?
C18 C19 1.441(11) . ?
C21 C29 1.401(14) . ?
C21 C22 1.448(13) . ?
C22 C23 1.431(13) . ?
C23 C28 1.417(12) . ?
C23 C24 1.442(12) . ?
C24 C25 1.326(14) . ?
C25 C26 1.466(17) . ?
C26 C27 1.347(16) . ?
C27 C28 1.429(13) . ?
C28 C29 1.441(12) . ?
B1 F11 1.253(14) . ?
B1 F12 1.279(13) . ?
B1 F13 1.358(12) . ?
B1 F14 1.36(2) . ?
