#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:27:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180263 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/49/7114950.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_7114950
loop_
_publ_author_name
'Shieh, Minghuey'
'Ho, Li-Fang'
'Jang, Li-Fing'
'Ueng, Chuen-Her'
'Peng, Shie-Ming'
'Liu, Yi-Huang'
_publ_section_title
;
 First selenium-capped carbonyltrichromium complex
 [Se2Cr3(CO)10]2−: a novel Cr3 ring cluster
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1014
_journal_paper_doi               10.1039/b101283p
_journal_year                    2001
_chemical_formula_sum            'C26 H40 Cr2 Mo N2 O10 Se2'
_chemical_formula_weight         898.46
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8153(3)
_cell_length_b                   16.0695(3)
_cell_length_c                   8.6204(2)
_cell_measurement_reflns_used    7630
_cell_measurement_temperature    295(2)
_cell_volume                     3437.55(11)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22975
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.150
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   'used sadabs'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.819
_refine_diff_density_min         -2.142
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00016(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.167
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_restrained_S_obs      1.167
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_obs          0.0495
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0736P)²+10.4733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1697
_refine_ls_wR_factor_obs         0.1442
_reflns_number_observed          2780
_reflns_number_total             3957
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101283p.txt
_cod_data_source_block           Complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+10.4733P] 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^)+(0.0736P)^2^+10.4733P] 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      Pnna
_cod_database_code               7114950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Se1 Se 0.40169(2) 0.24451(3) 0.96075(6) 0.0346(2) Uani 1 d .
Mo1 Mo 0.32268(3) 0.2500 0.7500 0.0394(2) Uani 1 d S
Cr1 Cr 0.42571(3) 0.15841(5) 0.74119(9) 0.0303(2) Uani 1 d .
O1 O 0.2371(2) 0.2473(2) 0.4951(6) 0.0548(11) Uani 1 d .
O2 O 0.2983(2) 0.0594(3) 0.7537(6) 0.0669(14) Uani 1 d .
O3 O 0.4157(3) 0.0234(3) 0.4986(6) 0.075(2) Uani 1 d .
O4 O 0.4200(3) 0.0146(3) 0.9670(6) 0.075(2) Uani 1 d .
O5 O 0.5454(2) 0.1457(4) 0.7318(7) 0.086(2) Uani 1 d .
C1 C 0.2698(2) 0.2483(3) 0.5870(7) 0.0366(11) Uani 1 d .
C2 C 0.3135(2) 0.1259(4) 0.7516(7) 0.0441(13) Uani 1 d .
C3 C 0.4197(3) 0.0773(4) 0.5907(7) 0.0484(14) Uani 1 d .
C4 C 0.4224(3) 0.0713(4) 0.8813(7) 0.0483(14) Uani 1 d .
C5 C 0.4986(3) 0.1504(4) 0.7354(7) 0.052(2) Uani 1 d .
N1 N 0.5740(3) 0.2500 1.2500 0.0375(14) Uani 1 d S
C6 C 0.5387(2) 0.1923(4) 1.1546(7) 0.0477(14) Uani 1 d .
H6A H 0.5163(2) 0.2260(4) 1.0870(7) 0.057 Uiso 1 calc R
H6B H 0.5618(2) 0.1586(4) 1.0890(7) 0.057 Uiso 1 calc R
C7 C 0.5029(3) 0.1353(5) 1.2458(8) 0.063(2) Uani 1 d .
H7A H 0.4823(3) 0.1014(5) 1.1759(8) 0.095 Uiso 1 calc R
H7B H 0.4789(3) 0.1677(5) 1.3090(8) 0.095 Uiso 1 calc R
H7C H 0.5245(3) 0.1003(5) 1.3110(8) 0.095 Uiso 1 calc R
C8 C 0.6087(3) 0.2015(4) 1.3620(7) 0.0500(15) Uani 1 d .
H8A H 0.6298(3) 0.2407(4) 1.4223(7) 0.060 Uiso 1 calc R
H8B H 0.5853(3) 0.1721(4) 1.4334(7) 0.060 Uiso 1 calc R
C9 C 0.6468(3) 0.1392(4) 1.2901(9) 0.063(2) Uani 1 d .
H9A H 0.6670(3) 0.1118(4) 1.3704(9) 0.094 Uiso 1 calc R
H9B H 0.6712(3) 0.1675(4) 1.2215(9) 0.094 Uiso 1 calc R
H9C H 0.6266(3) 0.0987(4) 1.2326(9) 0.094 Uiso 1 calc R
N2 N 0.2500 0.0000 1.2332(7) 0.0351(14) Uani 1 d S
C10 C 0.2132(2) 0.0509(4) 1.1277(7) 0.0442(13) Uani 1 d .
H10A H 0.2354(2) 0.0870(4) 1.0641(7) 0.053 Uiso 1 calc R
H10B H 0.1944(2) 0.0131(4) 1.0587(7) 0.053 Uiso 1 calc R
C11 C 0.1718(3) 0.1038(5) 1.2100(9) 0.063(2) Uani 1 d .
H11A H 0.1507(3) 0.1334(5) 1.1348(9) 0.095 Uiso 1 calc R
H11B H 0.1898(3) 0.1429(5) 1.2765(9) 0.095 Uiso 1 calc R
H11C H 0.1487(3) 0.0689(5) 1.2710(9) 0.095 Uiso 1 calc R
C12 C 0.2828(3) 0.0570(4) 1.3374(7) 0.0481(15) Uani 1 d .
H12A H 0.2581(3) 0.0896(4) 1.4000(7) 0.058 Uiso 1 calc R
H12B H 0.3039(3) 0.0229(4) 1.4075(7) 0.058 Uiso 1 calc R
C13 C 0.3203(3) 0.1159(5) 1.2537(8) 0.067(2) Uani 1 d .
H13A H 0.3393(3) 0.1494(5) 1.3282(8) 0.100 Uiso 1 calc R
H13B H 0.2998(3) 0.1513(5) 1.1862(8) 0.100 Uiso 1 calc R
H13C H 0.3458(3) 0.0845(5) 1.1936(8) 0.100 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'
N N 0.0061 0.0033 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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
Cr1 Se1 Cr1 75.19(3) 4_556 .
Cr1 Se1 Mo1 70.71(2) 4_556 .
Cr1 Se1 Mo1 70.61(2) . .
C1 Mo1 C1 93.9(3) 4_556 .
C1 Mo1 C2 86.1(2) 4_556 .
C1 Mo1 C2 85.0(2) . .
C1 Mo1 C2 85.0(2) 4_556 4_556
C1 Mo1 C2 86.1(2) . 4_556
C2 Mo1 C2 167.0(3) . 4_556
C1 Mo1 Se1 175.1(2) 4_556 4_556
C1 Mo1 Se1 90.3(2) . 4_556
C2 Mo1 Se1 96.9(2) . 4_556
C2 Mo1 Se1 92.6(2) 4_556 4_556
C1 Mo1 Se1 90.3(2) 4_556 .
C1 Mo1 Se1 175.1(2) . .
C2 Mo1 Se1 92.6(2) . .
C2 Mo1 Se1 96.9(2) 4_556 .
Se1 Mo1 Se1 85.70(3) 4_556 .
C1 Mo1 Cr1 128.1(2) 4_556 .
C1 Mo1 Cr1 124.4(2) . .
C2 Mo1 Cr1 66.6(2) . .
C2 Mo1 Cr1 126.4(2) 4_556 .
Se1 Mo1 Cr1 50.49(2) 4_556 .
Se1 Mo1 Cr1 50.64(2) . .
C1 Mo1 Cr1 124.4(2) 4_556 4_556
C1 Mo1 Cr1 128.1(2) . 4_556
C2 Mo1 Cr1 126.4(2) . 4_556
C2 Mo1 Cr1 66.6(2) 4_556 4_556
Se1 Mo1 Cr1 50.64(2) 4_556 4_556
Se1 Mo1 Cr1 50.49(2) . 4_556
Cr1 Mo1 Cr1 59.92(3) . 4_556
C5 Cr1 C3 90.7(3) . .
C5 Cr1 C4 90.5(3) . .
C3 Cr1 C4 85.5(3) . .
C5 Cr1 Se1 105.8(2) . 4_556
C3 Cr1 Se1 86.0(2) . 4_556
C4 Cr1 Se1 161.6(2) . 4_556
C5 Cr1 Se1 107.9(2) . .
C3 Cr1 Se1 159.1(2) . .
C4 Cr1 Se1 84.9(2) . .
Se1 Cr1 Se1 97.69(3) 4_556 .
C5 Cr1 Cr1 94.1(2) . 4_556
C3 Cr1 Cr1 137.9(2) . 4_556
C4 Cr1 Cr1 136.2(2) . 4_556
Se1 Cr1 Cr1 52.51(3) 4_556 4_556
Se1 Cr1 Cr1 52.30(3) . 4_556
C5 Cr1 Mo1 154.1(2) . .
C3 Cr1 Mo1 107.5(2) . .
C4 Cr1 Mo1 108.8(2) . .
Se1 Cr1 Mo1 58.80(2) 4_556 .
Se1 Cr1 Mo1 58.74(2) . .
Cr1 Cr1 Mo1 60.04(2) 4_556 .
O1 C1 Mo1 177.4(5) . .
O2 C2 Mo1 167.0(5) . .
O3 C3 Cr1 177.7(6) . .
O4 C4 Cr1 178.2(6) . .
O5 C5 Cr1 179.7(5) . .
C8 N1 C8 110.4(6) . 4_557
C8 N1 C6 111.1(3) . .
C8 N1 C6 107.3(4) 4_557 .
C8 N1 C6 107.3(4) . 4_557
C8 N1 C6 111.1(3) 4_557 4_557
C6 N1 C6 109.5(6) . 4_557
C7 C6 N1 115.5(5) . .
C9 C8 N1 115.9(5) . .
C12 N2 C12 107.5(6) . 2
C12 N2 C10 110.4(3) . .
C12 N2 C10 110.8(3) 2 .
C12 N2 C10 110.8(3) . 2
C12 N2 C10 110.4(3) 2 2
C10 N2 C10 106.9(6) . 2
C11 C10 N2 115.4(5) . .
C13 C12 N2 115.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 Cr1 2.4123(9) 4_556
Se1 Cr1 2.4190(9) .
Se1 Mo1 2.6745(7) .
Mo1 C1 1.923(6) 4_556
Mo1 C1 1.923(6) .
Mo1 C2 2.007(6) .
Mo1 C2 2.007(6) 4_556
Mo1 Se1 2.6743(7) 4_556
Mo1 Cr1 2.9511(9) .
Mo1 Cr1 2.9513(9) 4_556
Cr1 C5 1.815(7) .
Cr1 C3 1.845(6) .
Cr1 C4 1.850(6) .
Cr1 Se1 2.4123(9) 4_556
Cr1 Cr1 2.947(2) 4_556
O1 C1 1.134(7) .
O2 C2 1.134(8) .
O3 C3 1.179(7) .
O4 C4 1.175(8) .
O5 C5 1.162(8) .
N1 C8 1.511(7) .
N1 C8 1.511(7) 4_557
N1 C6 1.517(6) .
N1 C6 1.518(6) 4_557
C6 C7 1.500(9) .
C8 C9 1.510(9) .
N2 C12 1.519(6) .
N2 C12 1.519(6) 2
N2 C10 1.527(6) .
N2 C10 1.527(6) 2
C10 C11 1.509(9) .
C12 C13 1.512(9) .
