#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179813 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/09/7010997.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_7010997
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)Cl][BF4]'
_chemical_formula_sum            'C19 H14 B Cl F4 Mo O'
_chemical_formula_weight         476.50
_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                97.25(1)
_cell_angle_beta                 97.51(1)
_cell_angle_gamma                113.11(1)
_cell_formula_units_Z            2
_cell_length_a                   8.897(14)
_cell_length_b                   9.332(14)
_cell_length_c                   12.334(17)
_cell_measurement_temperature    293(2)
_cell_volume                     916(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 0.909
_diffrn_measured_fraction_theta_max 0.909
_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    0.1047
_diffrn_reflns_limit_h_max       10
_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            3257
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.906
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[σ²(Fo²)+(0.1227P)²+2.7175P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2527
_reflns_number_gt                2145
_reflns_number_total             3257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106540h.txt
_cod_data_source_block           compound_8_[Ind2Mo(CO)Cl][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^)+(0.1227P)^2^+2.7175P] 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^)+(0.1227P)^2^+2.7175P] 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               7010997
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 0.71547(13) 0.81716(12) 0.76671(9) 0.0470(4) Uani 1 d . . .
Cl1 Cl 0.8234(4) 0.6977(4) 0.9090(3) 0.0646(9) Uani 1 d . . .
C100 C 0.9586(18) 0.9453(16) 0.7766(11) 0.062(3) Uani 1 d . . .
O100 O 1.0958(13) 1.0235(13) 0.7818(9) 0.090(3) Uani 1 d . . .
C11 C 0.729(2) 1.0658(15) 0.8097(11) 0.071(4) Uani 1 d . . .
H11 H 0.8069 1.1480 0.7844 0.085 Uiso 1 calc R . .
C12 C 0.7569(17) 1.0152(14) 0.9105(9) 0.057(3) Uani 1 d . . .
H12 H 0.8580 1.0529 0.9605 0.069 Uiso 1 calc R . .
C13 C 0.6001(16) 0.8939(15) 0.9223(10) 0.058(3) Uani 1 d . . .
C14 C 0.5517(19) 0.8007(18) 1.0041(12) 0.073(4) Uani 1 d . . .
H14 H 0.6299 0.8137 1.0668 0.088 Uiso 1 calc R . .
C15 C 0.393(2) 0.693(2) 0.9920(16) 0.101(6) Uani 1 d . . .
H15 H 0.3621 0.6302 1.0449 0.121 Uiso 1 calc R . .
C16 C 0.273(2) 0.6771(19) 0.8966(15) 0.086(5) Uani 1 d . . .
H16 H 0.1627 0.6052 0.8905 0.104 Uiso 1 calc R . .
C17 C 0.3115(18) 0.761(2) 0.8152(14) 0.080(4) Uani 1 d . . .
H17 H 0.2307 0.7491 0.7543 0.096 Uiso 1 calc R . .
C18 C 0.4824(16) 0.8708(15) 0.8261(11) 0.058(3) Uani 1 d . . .
C19 C 0.5636(19) 0.9709(15) 0.7538(11) 0.064(4) Uani 1 d . . .
H19 H 0.5158 0.9730 0.6826 0.077 Uiso 1 calc R . .
C21 C 0.7376(15) 0.7807(15) 0.5857(9) 0.056(3) Uani 1 d . . .
H21 H 0.8065 0.8646 0.5569 0.067 Uiso 1 calc R . .
C22 C 0.7860(16) 0.6749(15) 0.6355(11) 0.057(3) Uani 1 d . . .
H22 H 0.8947 0.6836 0.6512 0.068 Uiso 1 calc R . .
C23 C 0.6445(14) 0.5520(13) 0.6586(10) 0.047(3) Uani 1 d . . .
C24 C 0.6167(17) 0.4110(14) 0.7037(10) 0.057(3) Uani 1 d . . .
H24 H 0.7040 0.3834 0.7262 0.068 Uiso 1 calc R . .
C25 C 0.4592(19) 0.3201(16) 0.7120(12) 0.068(4) Uani 1 d . . .
H25 H 0.4392 0.2267 0.7387 0.081 Uiso 1 calc R . .
C26 C 0.3208(17) 0.3593(16) 0.6820(11) 0.069(4) Uani 1 d . . .
H26 H 0.2152 0.2916 0.6898 0.083 Uiso 1 calc R . .
C27 C 0.3416(15) 0.4952(14) 0.6420(10) 0.055(3) Uani 1 d . . .
H217 H 0.2524 0.5218 0.6236 0.065 Uiso 1 calc R . .
C28 C 0.5045(14) 0.5933(14) 0.6300(9) 0.049(3) Uani 1 d . . .
C29 C 0.5659(16) 0.7391(15) 0.5862(9) 0.055(3) Uani 1 d . . .
H29 H 0.5045 0.7944 0.5630 0.066 Uiso 1 calc R . .
B1 B 0.8415(14) 1.2045(16) 0.5298(13) 0.091(7) Uani 1 d D . .
F11 F 0.6882(17) 1.124(2) 0.5483(17) 0.094(7) Uiso 0.59(2) d PD . .
F12 F 0.854(2) 1.287(2) 0.4457(14) 0.097(6) Uiso 0.59(2) d PD . .
F13 F 0.9426(18) 1.1293(18) 0.5287(15) 0.099(6) Uiso 0.59(2) d PD . .
F14 F 0.919(2) 1.325(2) 0.6319(17) 0.150(10) Uiso 0.59(2) d PD . .
F21 F 0.6747(19) 1.093(2) 0.512(2) 0.080(8) Uiso 0.41(2) d PD . .
F22 F 0.844(3) 1.345(2) 0.513(3) 0.114(10) Uiso 0.41(2) d PD . .
F23 F 0.894(4) 1.138(4) 0.440(2) 0.20(2) Uiso 0.41(2) d PD . .
F24 F 0.930(3) 1.199(3) 0.6239(18) 0.121(11) Uiso 0.41(2) d PD . .
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
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 C21 78.3(5) . . ?
C100 Mo1 C11 79.7(6) . . ?
C21 Mo1 C11 106.0(5) . . ?
C100 Mo1 C22 75.7(5) . . ?
C21 Mo1 C22 36.0(4) . . ?
C11 Mo1 C22 138.1(4) . . ?
C100 Mo1 C12 81.4(5) . . ?
C21 Mo1 C12 140.2(4) . . ?
C11 Mo1 C12 36.2(5) . . ?
C22 Mo1 C12 157.0(5) . . ?
C100 Mo1 C29 112.8(5) . . ?
C21 Mo1 C29 36.3(4) . . ?
C11 Mo1 C29 100.5(5) . . ?
C22 Mo1 C29 60.2(4) . . ?
C12 Mo1 C29 133.7(5) . . ?
C100 Mo1 C19 112.0(5) . . ?
C21 Mo1 C19 97.4(5) . . ?
C11 Mo1 C19 35.7(5) . . ?
C22 Mo1 C19 132.3(5) . . ?
C12 Mo1 C19 59.6(5) . . ?
C29 Mo1 C19 74.5(5) . . ?
C100 Mo1 C28 133.0(5) . . ?
C21 Mo1 C28 58.8(4) . . ?
C11 Mo1 C28 127.6(5) . . ?
C22 Mo1 C28 58.5(4) . . ?
C12 Mo1 C28 144.4(4) . . ?
C29 Mo1 C28 35.6(4) . . ?
C19 Mo1 C28 93.2(5) . . ?
C100 Mo1 C13 115.2(5) . . ?
C21 Mo1 C13 154.2(5) . . ?
C11 Mo1 C13 58.6(4) . . ?
C22 Mo1 C13 163.1(4) . . ?
C12 Mo1 C13 35.5(4) . . ?
C29 Mo1 C13 121.3(5) . . ?
C19 Mo1 C13 57.7(5) . . ?
C28 Mo1 C13 111.8(4) . . ?
C100 Mo1 C23 107.4(5) . . ?
C21 Mo1 C23 58.5(4) . . ?
C11 Mo1 C23 159.6(5) . . ?
C22 Mo1 C23 34.8(4) . . ?
C12 Mo1 C23 161.2(4) . . ?
C29 Mo1 C23 59.1(4) . . ?
C19 Mo1 C23 127.7(4) . . ?
C28 Mo1 C23 34.6(4) . . ?
C13 Mo1 C23 129.3(4) . . ?
C100 Mo1 Cl1 81.9(4) . . ?
C21 Mo1 Cl1 124.1(4) . . ?
C11 Mo1 Cl1 121.1(4) . . ?
C22 Mo1 Cl1 88.5(3) . . ?
C12 Mo1 Cl1 85.9(4) . . ?
C29 Mo1 Cl1 138.1(3) . . ?
C19 Mo1 Cl1 138.4(3) . . ?
C28 Mo1 Cl1 105.4(3) . . ?
C13 Mo1 Cl1 80.8(3) . . ?
C23 Mo1 Cl1 79.2(3) . . ?
C100 Mo1 C18 135.4(5) . . ?
C21 Mo1 C18 122.0(5) . . ?
C11 Mo1 C18 57.3(5) . . ?
C22 Mo1 C18 144.9(5) . . ?
C12 Mo1 C18 57.4(5) . . ?
C29 Mo1 C18 88.4(4) . . ?
C19 Mo1 C18 34.3(4) . . ?
C28 Mo1 C18 87.1(4) . . ?
C13 Mo1 C18 33.1(4) . . ?
C23 Mo1 C18 117.1(4) . . ?
Cl1 Mo1 C18 108.7(3) . . ?
O100 C100 Mo1 177.2(12) . . ?
C19 C11 C12 108.5(12) . . ?
C19 C11 Mo1 74.7(7) . . ?
C12 C11 Mo1 72.1(7) . . ?
C11 C12 C13 107.9(12) . . ?
C11 C12 Mo1 71.6(7) . . ?
C13 C12 Mo1 78.9(6) . . ?
C18 C13 C14 119.6(13) . . ?
C18 C13 C12 106.7(11) . . ?
C14 C13 C12 133.7(13) . . ?
C18 C13 Mo1 75.1(7) . . ?
C14 C13 Mo1 123.1(10) . . ?
C12 C13 Mo1 65.6(6) . . ?
C15 C14 C13 120.4(15) . . ?
C14 C15 C16 119.3(16) . . ?
C17 C16 C15 123.0(15) . . ?
C16 C17 C18 117.5(15) . . ?
C13 C18 C19 108.9(12) . . ?
C13 C18 C17 120.0(13) . . ?
C19 C18 C17 131.1(13) . . ?
C13 C18 Mo1 71.8(7) . . ?
C19 C18 Mo1 66.7(7) . . ?
C17 C18 Mo1 128.4(9) . . ?
C11 C19 C18 107.7(12) . . ?
C11 C19 Mo1 69.7(8) . . ?
C18 C19 Mo1 79.0(7) . . ?
C22 C21 C29 108.9(10) . . ?
C22 C21 Mo1 72.3(7) . . ?
C29 C21 Mo1 73.5(7) . . ?
C21 C22 C23 110.0(10) . . ?
C21 C22 Mo1 71.7(7) . . ?
C23 C22 Mo1 79.7(7) . . ?
C22 C23 C24 135.0(11) . . ?
C22 C23 C28 106.2(10) . . ?
C24 C23 C28 118.8(10) . . ?
C22 C23 Mo1 65.5(7) . . ?
C24 C23 Mo1 125.8(8) . . ?
C28 C23 Mo1 72.0(6) . . ?
C25 C24 C23 117.5(12) . . ?
C24 C25 C26 123.7(12) . . ?
C27 C26 C25 121.2(12) . . ?
C26 C27 C28 117.3(12) . . ?
C27 C28 C23 121.6(11) . . ?
C27 C28 C29 130.8(11) . . ?
C23 C28 C29 107.6(10) . . ?
C27 C28 Mo1 127.1(8) . . ?
C23 C28 Mo1 73.3(6) . . ?
C29 C28 Mo1 67.3(6) . . ?
C21 C29 C28 106.9(10) . . ?
C21 C29 Mo1 70.2(7) . . ?
C28 C29 Mo1 77.1(6) . . ?
F24 B1 F11 98.8(15) . . ?
F24 B1 F13 58.6(12) . . ?
F11 B1 F13 117.4(12) . . ?
F24 B1 F22 119(2) . . ?
F11 B1 F22 104.1(15) . . ?
F13 B1 F22 138.4(15) . . ?
F24 B1 F12 141.8(16) . . ?
F11 B1 F12 116.9(12) . . ?
F13 B1 F12 110.6(12) . . ?
F22 B1 F12 42.0(12) . . ?
F24 B1 F21 111.0(14) . . ?
F11 B1 F21 19.7(13) . . ?
F13 B1 F21 109.7(14) . . ?
F22 B1 F21 108.9(13) . . ?
F12 B1 F21 107.1(14) . . ?
F24 B1 F23 107.0(14) . . ?
F11 B1 F23 118.8(18) . . ?
F13 B1 F23 48.9(14) . . ?
F22 B1 F23 109.5(14) . . ?
F12 B1 F23 68.5(15) . . ?
F21 B1 F23 99.7(14) . . ?
F24 B1 F14 51.0(14) . . ?
F11 B1 F14 101.8(13) . . ?
F13 B1 F14 102.4(12) . . ?
F22 B1 F14 69.1(16) . . ?
F12 B1 F14 105.3(15) . . ?
F21 B1 F14 121.5(15) . . ?
F23 B1 F14 137.5(17) . . ?
F22 F12 B1 68.1(13) . . ?
F22 F12 F23 124.1(18) . . ?
B1 F12 F23 57.5(10) . . ?
F23 F13 F24 128.8(16) . . ?
F23 F13 B1 69.1(12) . . ?
F24 F13 B1 60.4(10) . . ?
F24 F14 B1 59.1(10) . . ?
F24 F14 F22 110.1(14) . . ?
B1 F14 F22 52.0(9) . . ?
F12 F22 B1 70.0(12) . . ?
F12 F22 F14 120(2) . . ?
B1 F22 F14 58.9(12) . . ?
F13 F23 B1 62.0(10) . . ?
F13 F23 F12 109.0(16) . . ?
B1 F23 F12 53.9(9) . . ?
F14 F24 F13 120(2) . . ?
F14 F24 B1 69.9(14) . . ?
F13 F24 B1 61.0(10) . . ?
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 1.997(15) . ?
Mo1 C21 2.262(11) . ?
Mo1 C11 2.265(13) . ?
Mo1 C22 2.270(13) . ?
Mo1 C12 2.272(11) . ?
Mo1 C29 2.305(12) . ?
Mo1 C19 2.330(12) . ?
Mo1 C28 2.436(12) . ?
Mo1 C13 2.448(11) . ?
Mo1 C23 2.453(11) . ?
Mo1 Cl1 2.478(3) . ?
Mo1 C18 2.491(12) . ?
C100 O100 1.138(15) . ?
C11 C19 1.41(2) . ?
C11 C12 1.411(18) . ?
C12 C13 1.451(17) . ?
C13 C18 1.408(18) . ?
C13 C14 1.415(18) . ?
C14 C15 1.35(2) . ?
C15 C16 1.43(3) . ?
C16 C17 1.35(2) . ?
C17 C18 1.438(19) . ?
C18 C19 1.428(19) . ?
C21 C22 1.399(17) . ?
C21 C29 1.422(17) . ?
C22 C23 1.423(16) . ?
C23 C24 1.438(16) . ?
C23 C28 1.456(16) . ?
C24 C25 1.350(18) . ?
C25 C26 1.43(2) . ?
C26 C27 1.372(18) . ?
C27 C28 1.418(16) . ?
C28 C29 1.456(16) . ?
B1 F24 1.333(17) . ?
B1 F11 1.339(15) . ?
B1 F13 1.341(14) . ?
B1 F22 1.342(17) . ?
B1 F12 1.359(14) . ?
B1 F21 1.408(16) . ?
B1 F23 1.419(17) . ?
B1 F14 1.459(17) . ?
F12 F22 0.97(3) . ?
F12 F23 1.57(3) . ?
F13 F23 1.14(3) . ?
F13 F24 1.31(3) . ?
F14 F24 1.21(3) . ?
F14 F22 1.59(3) . ?
