#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/20/7012010.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_7012010
loop_
_publ_author_name
'Hamley, Paul A.'
'Kuimova, Marina K.'
'Blake, Alexander J.'
'Hughes, Catherine'
'Lyons, Simon B. L.'
'Poliakoff, Martyn'
'Wright, Anthony H.'
'George, Michael W.'
_publ_section_title
;
 The photochemistry of (CO)4Mn(µ-η3:η6-C3H4C6H5)Cr(CO)3 in
 frozen gas matrices at ca. 12 K
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1545
_journal_paper_doi               10.1039/b206697a
_journal_year                    2003
_chemical_formula_moiety         'C16 H9 Cr Mn O7'
_chemical_formula_sum            'C16 H9 Cr Mn O7'
_chemical_formula_weight         420.17
_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                112.507(2)
_cell_angle_beta                 95.440(2)
_cell_angle_gamma                93.583(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0572(9)
_cell_length_b                   11.0698(14)
_cell_length_c                   11.1706(14)
_cell_measurement_reflns_used    2001
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3.3
_cell_volume                     797.92(18)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6934
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2.03 (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.043P)²+0.254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                2610
_reflns_number_total             3471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206697a.txt
_cod_data_source_block           MNCOCR
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        797.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012010
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.14694(6) 0.26746(4) 0.24331(4) 0.01860(12) Uani 1 1 d . . .
C1 C -0.1078(4) 0.2360(3) 0.1715(3) 0.0219(6) Uani 1 1 d . . .
O1 O -0.2668(3) 0.2135(2) 0.1349(2) 0.0311(5) Uani 1 1 d . . .
C2 C 0.0551(4) 0.2702(3) 0.3905(3) 0.0237(6) Uani 1 1 d . . .
O2 O -0.0069(3) 0.2685(2) 0.4806(2) 0.0362(6) Uani 1 1 d . . .
C3 C 0.3921(4) 0.2973(3) 0.3355(3) 0.0259(6) Uani 1 1 d . . .
O3 O 0.5364(3) 0.3133(2) 0.3967(2) 0.0403(6) Uani 1 1 d . . .
C4 C 0.1729(4) 0.0930(3) 0.1662(3) 0.0240(6) Uani 1 1 d . . .
O4 O 0.1936(3) -0.0152(2) 0.1168(2) 0.0392(6) Uani 1 1 d . . .
C1A C 0.1867(5) 0.4817(3) 0.2923(3) 0.0262(6) Uani 1 1 d . . .
H1A1 H 0.0826 0.5332 0.3319 0.031 Uiso 1 1 calc R . .
H1A2 H 0.3167 0.5272 0.3301 0.031 Uiso 1 1 calc R . .
C2A C 0.1561(4) 0.4092(3) 0.1576(3) 0.0218(6) Uani 1 1 d . . .
H2A H 0.0480 0.4223 0.1083 0.026 Uiso 1 1 calc R . .
C3A C 0.2784(4) 0.3173(3) 0.0916(3) 0.0192(6) Uani 1 1 d . . .
H3A H 0.3935 0.3106 0.1391 0.023 Uiso 1 1 calc R . .
C1B C 0.2353(4) 0.2305(3) -0.0491(3) 0.0183(6) Uani 1 1 d . . .
C2B C 0.0977(4) 0.2548(3) -0.1342(3) 0.0214(6) Uani 1 1 d . . .
H2B H 0.0277 0.3286 -0.1013 0.026 Uiso 1 1 calc R . .
C3B C 0.0618(4) 0.1710(3) -0.2682(3) 0.0243(6) Uani 1 1 d . . .
H3B H -0.0331 0.1883 -0.3240 0.029 Uiso 1 1 calc R . .
C4B C 0.1648(4) 0.0631(3) -0.3191(3) 0.0256(7) Uani 1 1 d . . .
H4B H 0.1403 0.0068 -0.4091 0.031 Uiso 1 1 calc R . .
C5B C 0.3055(4) 0.0385(3) -0.2354(3) 0.0250(6) Uani 1 1 d . . .
H5B H 0.3763 -0.0348 -0.2694 0.030 Uiso 1 1 calc R . .
C6B C 0.3420(4) 0.1205(3) -0.1034(3) 0.0216(6) Uani 1 1 d . . .
H6B H 0.4387 0.1033 -0.0487 0.026 Uiso 1 1 calc R . .
Cr Cr 0.37065(6) 0.24137(4) -0.22012(4) 0.01737(12) Uani 1 1 d . . .
C5 C 0.5806(4) 0.3392(3) -0.1059(3) 0.0205(6) Uani 1 1 d . . .
O5 O 0.7106(3) 0.4011(2) -0.0313(2) 0.0278(5) Uani 1 1 d . . .
C6 C 0.3301(4) 0.3842(3) -0.2626(3) 0.0243(6) Uani 1 1 d . . .
O6 O 0.3052(3) 0.4732(2) -0.2895(2) 0.0361(5) Uani 1 1 d . . .
C7 C 0.5236(4) 0.1847(3) -0.3523(3) 0.0242(6) Uani 1 1 d . . .
O7 O 0.6173(3) 0.1480(2) -0.4353(2) 0.0366(6) Uani 1 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'
Cr Cr 0.3209 0.6236 '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'
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
C2 Mn C4 99.22(13) . . ?
C2 Mn C1 85.13(12) . . ?
C4 Mn C1 90.33(13) . . ?
C2 Mn C3 87.23(13) . . ?
C4 Mn C3 90.17(13) . . ?
C1 Mn C3 172.32(12) . . ?
C2 Mn C2A 131.32(12) . . ?
C4 Mn C2A 127.80(12) . . ?
C1 Mn C2A 83.03(12) . . ?
C3 Mn C2A 102.66(12) . . ?
C2 Mn C1A 98.92(12) . . ?
C4 Mn C1A 160.55(12) . . ?
C1 Mn C1A 98.15(12) . . ?
C3 Mn C1A 83.75(13) . . ?
C2A Mn C1A 37.44(10) . . ?
C2 Mn C3A 165.76(12) . . ?
C4 Mn C3A 94.18(11) . . ?
C1 Mn C3A 99.66(11) . . ?
C3 Mn C3A 87.95(11) . . ?
C2A Mn C3A 37.53(10) . . ?
C1A Mn C3A 67.22(10) . . ?
O1 C1 Mn 174.7(2) . . ?
O2 C2 Mn 177.7(3) . . ?
O3 C3 Mn 175.9(3) . . ?
O4 C4 Mn 178.1(3) . . ?
C2A C1A Mn 67.97(16) . . ?
C1A C2A C3A 122.9(3) . . ?
C1A C2A Mn 74.58(17) . . ?
C3A C2A Mn 75.27(16) . . ?
C2A C3A C1B 122.8(3) . . ?
C2A C3A Mn 67.19(15) . . ?
C1B C3A Mn 121.15(18) . . ?
C2B C1B C6B 117.7(2) . . ?
C2B C1B C3A 122.4(3) . . ?
C6B C1B C3A 119.8(2) . . ?
C2B C1B Cr 70.37(15) . . ?
C6B C1B Cr 69.58(15) . . ?
C3A C1B Cr 129.14(18) . . ?
C1B C2B C3B 121.0(3) . . ?
C1B C2B Cr 73.05(16) . . ?
C3B C2B Cr 71.04(16) . . ?
C4B C3B C2B 120.5(3) . . ?
C4B C3B Cr 71.66(16) . . ?
C2B C3B Cr 71.73(16) . . ?
C3B C4B C5B 119.2(3) . . ?
C3B C4B Cr 71.59(16) . . ?
C5B C4B Cr 70.96(16) . . ?
C6B C5B C4B 120.7(3) . . ?
C6B C5B Cr 71.92(16) . . ?
C4B C5B Cr 71.79(16) . . ?
C5B C6B C1B 120.8(3) . . ?
C5B C6B Cr 71.28(16) . . ?
C1B C6B Cr 73.02(15) . . ?
C5 Cr C6 88.61(12) . . ?
C5 Cr C7 89.72(12) . . ?
C6 Cr C7 88.82(13) . . ?
C5 Cr C5B 117.12(12) . . ?
C6 Cr C5B 154.26(12) . . ?
C7 Cr C5B 90.83(12) . . ?
C5 Cr C6B 89.91(11) . . ?
C6 Cr C6B 154.56(12) . . ?
C7 Cr C6B 116.58(12) . . ?
C5B Cr C6B 36.80(10) . . ?
C5 Cr C3B 152.20(11) . . ?
C6 Cr C3B 91.14(12) . . ?
C7 Cr C3B 118.06(12) . . ?
C5B Cr C3B 66.48(11) . . ?
C6B Cr C3B 78.62(11) . . ?
C5 Cr C4B 154.35(12) . . ?
C6 Cr C4B 117.02(12) . . ?
C7 Cr C4B 91.31(12) . . ?
C5B Cr C4B 37.25(11) . . ?
C6B Cr C4B 66.82(11) . . ?
C3B Cr C4B 36.75(11) . . ?
C5 Cr C2B 114.98(11) . . ?
C6 Cr C2B 91.27(12) . . ?
C7 Cr C2B 155.29(12) . . ?
C5B Cr C2B 78.59(11) . . ?
C6B Cr C2B 66.49(11) . . ?
C3B Cr C2B 37.23(10) . . ?
C4B Cr C2B 66.76(11) . . ?
C5 Cr C1B 88.86(11) . . ?
C6 Cr C1B 117.16(11) . . ?
C7 Cr C1B 153.93(12) . . ?
C5B Cr C1B 66.89(10) . . ?
C6B Cr C1B 37.40(10) . . ?
C3B Cr C1B 66.65(10) . . ?
C4B Cr C1B 79.14(10) . . ?
C2B Cr C1B 36.58(10) . . ?
O5 C5 Cr 178.3(2) . . ?
O6 C6 Cr 179.7(3) . . ?
O7 C7 Cr 179.2(3) . . ?
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
Mn C1 1.852(3) . ?
Mn C2 1.814(3) . ?
Mn C3 1.869(3) . ?
Mn C4 1.818(3) . ?
Mn C1A 2.213(3) . ?
Mn C2A 2.128(3) . ?
Mn C3A 2.233(3) . ?
C1 O1 1.135(3) . ?
C2 O2 1.141(3) . ?
C3 O3 1.135(4) . ?
C4 O4 1.137(3) . ?
C1A C2A 1.396(4) . ?
C2A C3A 1.407(4) . ?
C3A C1B 1.484(4) . ?
C1B C2B 1.405(4) . ?
C1B C6B 1.432(4) . ?
C1B Cr 2.255(3) . ?
C2B C3B 1.415(4) . ?
C2B Cr 2.221(3) . ?
C3B C4B 1.395(4) . ?
C3B Cr 2.212(3) . ?
C4B C5B 1.410(4) . ?
C4B Cr 2.212(3) . ?
C5B C6B 1.393(4) . ?
C5B Cr 2.202(3) . ?
C6B Cr 2.210(3) . ?
Cr C5 1.839(3) . ?
Cr C6 1.847(3) . ?
Cr C7 1.848(3) . ?
C5 O5 1.160(3) . ?
C6 O6 1.153(4) . ?
C7 O7 1.150(3) . ?
