#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102850.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_8102850
loop_
_publ_author_name
'Hiroaki Horikawa'
'Ernst Horn'
'Akio Urushiyama'
'Keiko Miyamoto'
_publ_section_title
;
 Crystal structure of
 tricarbonylbis[1,2-(diphenylphosphino)benzene]manganese(I) bromide,
 Mn(CO)3(C30H24P2)Br
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              687
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C33 H24 Br Mn O3 P2 '
_chemical_formula_sum            'C33 H24 Br Mn O3 P2'
_chemical_formula_weight         665.34
_chemical_name_systematic
; 
fac-[(tricarbonyl){bis-(diphenylphosphino)1,2-benzene}manganese(I)
bromide 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           TeXsan
_cell_angle_alpha                90
_cell_angle_beta                 117.087(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.156(1)
_cell_length_b                   11.2568(8)
_cell_length_c                   17.487(1)
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.23
_cell_volume                     3006.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS [2]'
_computing_molecular_graphics    'ORTEP-II (teXan) [9]'
_computing_publication_material  'teXsan [10]'
_computing_structure_refinement  ' DIRDIF-94 (teXan) [1]'
_computing_structure_solution    'SIR92  (teXan) [11]'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.9111
_diffrn_measured_fraction_theta_max 0.9111
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18736
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.910
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker/Siemans 1995).'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.151
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4659
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                4659
_reflns_number_total             6961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3186.cff
_cod_data_source_block           r71015f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3006.8(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C33 H24 Br Mn O3 P2 '
_cod_database_code               8102850
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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
Br1 Br 0.12427(3) -0.05815(4) 0.78738(3) 0.0582(1) Uani 1 d . . .
Mn1 Mn 0.03238(3) 0.10875(5) 0.79951(3) 0.0379(1) Uani 1 d . . .
P1 P 0.14538(6) 0.13821(8) 0.93724(6) 0.0402(2) Uani 1 d . . .
P2 P 0.11755(6) 0.23669(8) 0.76436(5) 0.0367(2) Uani 1 d . . .
O1 O -0.0980(2) 0.0726(4) 0.6199(2) 0.088(1) Uani 1 d . . .
O2 O -0.0827(2) 0.2919(3) 0.8098(2) 0.068(1) Uani 1 d . . .
O3 O -0.0603(2) -0.0716(4) 0.8492(3) 0.113(2) Uani 1 d . . .
C1 C -0.0463(3) 0.0867(4) 0.6885(3) 0.053(1) Uani 1 d . . .
C2 C -0.0360(2) 0.2234(3) 0.8078(2) 0.047(1) Uani 1 d . . .
C3 C -0.0236(3) -0.0016(4) 0.8328(3) 0.063(1) Uani 1 d . . .
C4 C 0.2306(2) 0.2174(3) 0.8463(2) 0.0407(9) Uani 1 d . . .
C5 C 0.2436(2) 0.1720(3) 0.9255(2) 0.0410(9) Uani 1 d . . .
C6 C 0.3284(2) 0.1532(4) 0.9892(2) 0.056(1) Uani 1 d . . .
C7 C 0.3990(3) 0.1795(5) 0.9746(3) 0.067(1) Uani 1 d . . .
C8 C 0.3859(3) 0.2253(5) 0.8967(3) 0.070(1) Uani 1 d . . .
C9 C 0.3022(2) 0.2438(4) 0.8326(2) 0.056(1) Uani 1 d . . .
C10 C 0.1803(2) 0.0234(4) 1.0210(3) 0.053(1) Uani 1 d . . .
C11 C 0.2260(3) 0.0562(5) 1.1070(3) 0.071(1) Uani 1 d . . .
C12 C 0.2539(4) -0.0295(7) 1.1708(3) 0.093(2) Uani 1 d . . .
C13 C 0.2362(4) -0.1468(7) 1.1504(4) 0.104(2) Uani 1 d . . .
C14 C 0.1904(4) -0.1797(5) 1.0661(5) 0.098(2) Uani 1 d . . .
C15 C 0.1623(3) -0.0948(4) 1.0009(3) 0.069(1) Uani 1 d . . .
C16 C 0.1319(2) 0.2655(4) 0.9948(2) 0.049(1) Uani 1 d . . .
C17 C 0.1892(3) 0.3599(4) 1.0220(3) 0.067(1) Uani 1 d . . .
C18 C 0.1758(4) 0.4511(5) 1.0679(4) 0.092(2) Uani 1 d . . .
C19 C 0.1063(4) 0.4483(6) 1.0860(3) 0.098(2) Uani 1 d . . .
C20 C 0.0494(4) 0.3548(6) 1.0600(3) 0.088(2) Uani 1 d . . .
C21 C 0.0608(3) 0.2627(4) 1.0135(3) 0.064(1) Uani 1 d . . .
C22 C 0.1214(2) 0.2261(3) 0.6612(2) 0.0432(10) Uani 1 d . . .
C23 C 0.1013(3) 0.1201(4) 0.6159(2) 0.055(1) Uani 1 d . . .
C24 C 0.1053(3) 0.1130(5) 0.5383(3) 0.069(1) Uani 1 d . . .
C25 C 0.1296(3) 0.2090(5) 0.5064(3) 0.071(2) Uani 1 d . . .
C26 C 0.1496(3) 0.3143(5) 0.5507(3) 0.067(1) Uani 1 d . . .
C27 C 0.1456(2) 0.3238(4) 0.6282(2) 0.054(1) Uani 1 d . . .
C28 C 0.0939(2) 0.3947(3) 0.7678(2) 0.0425(9) Uani 1 d . . .
C29 C 0.0100(3) 0.4331(3) 0.7149(3) 0.055(1) Uani 1 d . . .
C30 C -0.0130(3) 0.5507(4) 0.7151(3) 0.070(1) Uani 1 d . . .
C31 C 0.0478(4) 0.6302(4) 0.7688(4) 0.079(2) Uani 1 d . . .
C32 C 0.1314(4) 0.5942(4) 0.8207(3) 0.077(2) Uani 1 d . . .
C33 C 0.1550(3) 0.4762(4) 0.8206(3) 0.062(1) Uani 1 d . . .
H1 H 0.3391 0.1176 1.0506 0.0674 Uiso 1 calc . . .
H2 H 0.4647 0.1644 1.0245 0.0807 Uiso 1 calc . . .
H3 H 0.4415 0.2464 0.8857 0.0835 Uiso 1 calc . . .
H4 H 0.2923 0.2792 0.7714 0.0674 Uiso 1 calc . . .
H5 H 0.2398 0.1489 1.1239 0.0858 Uiso 1 calc . . .
H6 H 0.2900 -0.0031 1.2373 0.1114 Uiso 1 calc . . .
H7 H 0.2583 -0.2131 1.2004 0.1253 Uiso 1 calc . . .
H8 H 0.1757 -0.2724 1.0497 0.1182 Uiso 1 calc . . .
H9 H 0.1263 -0.1219 0.9346 0.0828 Uiso 1 calc . . .
H10 H 0.2441 0.3629 1.0077 0.0808 Uiso 1 calc . . .
H11 H 0.2208 0.5252 1.0895 0.1109 Uiso 1 calc . . .
H12 H 0.0964 0.5206 1.1211 0.1174 Uiso 1 calc . . .
H13 H -0.0047 0.3526 1.0757 0.1052 Uiso 1 calc . . .
H14 H 0.0152 0.1893 0.9919 0.0762 Uiso 1 calc . . .
H15 H 0.0825 0.0433 0.6408 0.0666 Uiso 1 calc . . .
H16 H 0.0890 0.0304 0.5029 0.0834 Uiso 1 calc . . .
H17 H 0.1329 0.2021 0.4464 0.0859 Uiso 1 calc . . .
H18 H 0.1688 0.3903 0.5254 0.0802 Uiso 1 calc . . .
H19 H 0.1611 0.4071 0.6627 0.0650 Uiso 1 calc . . .
H20 H -0.0382 0.3706 0.6728 0.0658 Uiso 1 calc . . .
H21 H -0.0787 0.5799 0.6729 0.0842 Uiso 1 calc . . .
H22 H 0.0295 0.7217 0.7702 0.0942 Uiso 1 calc . . .
H23 H 0.1794 0.6576 0.8620 0.0928 Uiso 1 calc . . .
H24 H 0.2213 0.4480 0.8619 0.0739 Uiso 1 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.290 2.459 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.337 0.728 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.102 0.094 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br(1) Mn(1) P(1) 86.28(3) . . . yes
Br(1) Mn(1) P(2) 86.96(3) . . . yes
Br(1) Mn(1) C(1) 89.8(1) . . . yes
Br(1) Mn(1) C(2) 177.9(1) . . . yes
Br(1) Mn(1) C(3) 87.7(1) . . . yes
P(1) Mn(1) P(2) 81.82(3) . . . yes
P(1) Mn(1) C(1) 173.7(1) . . . yes
P(1) Mn(1) C(2) 94.6(1) . . . yes
P(1) Mn(1) C(3) 94.5(2) . . . yes
P(2) Mn(1) C(1) 93.0(1) . . . yes
P(2) Mn(1) C(2) 95.1(1) . . . yes
P(2) Mn(1) C(3) 173.7(1) . . . yes
C(1) Mn(1) C(2) 89.4(2) . . . yes
C(1) Mn(1) C(3) 90.3(2) . . . yes
C(2) Mn(1) C(3) 90.3(2) . . . yes
Mn(1) P(1) C(5) 106.8(1) . . . yes
Mn(1) P(1) C(10) 122.7(1) . . . yes
Mn(1) P(1) C(16) 115.3(1) . . . yes
C(5) P(1) C(10) 104.7(2) . . . yes
C(5) P(1) C(16) 104.7(2) . . . yes
C(10) P(1) C(16) 101.0(2) . . . yes
Mn(1) P(2) C(4) 106.8(1) . . . yes
Mn(1) P(2) C(22) 121.8(1) . . . yes
Mn(1) P(2) C(28) 114.7(1) . . . yes
C(4) P(2) C(22) 105.2(2) . . . yes
C(4) P(2) C(28) 105.2(2) . . . yes
C(22) P(2) C(28) 101.7(2) . . . yes
Mn(1) C(1) O(1) 177.4(4) . . . yes
Mn(1) C(2) O(2) 176.2(4) . . . yes
Mn(1) C(3) O(3) 176.6(5) . . . yes
P(2) C(4) C(5) 117.1(2) . . . yes
P(2) C(4) C(6) 147.4(2) . . . yes
P(2) C(4) C(8) 152.9(2) . . . yes
P(2) C(4) C(9) 123.2(3) . . . yes
C(5) C(4) C(6) 30.3(2) . . . yes
C(5) C(4) C(8) 90.0(2) . . . yes
C(5) C(4) C(9) 119.8(3) . . . yes
C(6) C(4) C(8) 59.7(2) . . . yes
C(6) C(4) C(9) 89.5(2) . . . yes
C(8) C(4) C(9) 29.7(2) . . . yes
P(1) C(5) C(4) 116.7(2) . . . yes
P(1) C(5) C(6) 124.1(3) . . . yes
P(1) C(5) C(7) 153.8(2) . . . yes
P(1) C(5) C(9) 146.7(2) . . . yes
C(4) C(5) C(6) 119.2(3) . . . yes
C(5) C(6) C(7) 120.5(4) . . . yes
C(6) C(7) C(8) 120.2(4) . . . yes
C(7) C(8) C(9) 120.1(4) . . . yes
C(4) C(9) C(8) 120.3(4) . . . yes
P(1) C(10) C(11) 119.5(4) . . . yes
P(1) C(10) C(15) 121.6(3) . . . yes
C(11) C(10) C(15) 118.9(4) . . . yes
C(10) C(11) C(12) 120.2(5) . . . yes
C(11) C(12) C(13) 120.6(6) . . . yes
C(12) C(13) C(14) 119.6(5) . . . yes
C(13) C(14) C(15) 120.7(6) . . . yes
P(1) C(16) C(17) 123.2(3) . . . yes
P(1) C(16) C(21) 117.0(3) . . . yes
C(17) C(16) C(21) 119.7(4) . . . yes
C(16) C(17) C(18) 119.5(5) . . . yes
C(16) C(17) C(19) 90.0(3) . . . yes
C(17) C(18) C(19) 120.6(5) . . . yes
C(18) C(19) C(20) 120.6(5) . . . yes
C(19) C(20) C(21) 120.1(5) . . . yes
C(16) C(21) C(20) 119.5(5) . . . yes
P(2) C(22) C(23) 120.4(3) . . . yes
P(2) C(22) C(27) 120.5(3) . . . yes
C(23) C(22) C(27) 119.2(3) . . . yes
C(22) C(23) C(24) 119.8(4) . . . yes
C(23) C(24) C(25) 120.8(4) . . . yes
C(24) C(25) C(26) 119.9(4) . . . yes
C(25) C(26) C(27) 120.3(4) . . . yes
C(22) C(27) C(26) 120.0(4) . . . yes
P(2) C(28) C(29) 117.6(3) . . . yes
P(2) C(28) C(33) 123.7(3) . . . yes
C(29) C(28) C(33) 118.8(4) . . . yes
C(28) C(29) C(30) 120.8(4) . . . yes
C(29) C(30) C(31) 119.9(4) . . . yes
C(30) C(31) C(32) 120.2(4) . . . yes
C(31) C(32) C(33) 120.2(4) . . . yes
C(28) C(33) C(32) 120.2(4) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br(1) Mn(1) 2.5228(6) . . yes
Mn(1) P(1) 2.328(1) . . yes
Mn(1) P(2) 2.325(1) . . yes
Mn(1) C(1) 1.808(4) . . yes
Mn(1) C(2) 1.793(4) . . yes
Mn(1) C(3) 1.821(4) . . yes
P(1) C(5) 1.828(3) . . yes
P(1) C(10) 1.837(4) . . yes
P(1) C(16) 1.824(4) . . yes
P(2) C(4) 1.826(3) . . yes
P(2) C(22) 1.838(3) . . yes
P(2) C(28) 1.831(4) . . yes
O(1) C(1) 1.132(4) . . yes
O(2) C(2) 1.124(4) . . yes
O(3) C(3) 1.123(5) . . yes
C(4) C(5) 1.395(5) . . yes
C(4) C(9) 1.386(5) . . yes
C(5) C(6) 1.387(5) . . yes
C(6) C(7) 1.379(5) . . yes
C(7) C(8) 1.376(6) . . yes
C(8) C(9) 1.377(5) . . yes
C(10) C(11) 1.393(6) . . yes
C(10) C(15) 1.374(6) . . yes
C(11) C(12) 1.385(7) . . yes
C(12) C(13) 1.365(9) . . yes
C(13) C(14) 1.368(9) . . yes
C(14) C(15) 1.395(6) . . yes
C(16) C(17) 1.377(6) . . yes
C(16) C(21) 1.401(5) . . yes
C(17) C(18) 1.385(6) . . yes
C(18) C(19) 1.367(8) . . yes
C(19) C(20) 1.365(8) . . yes
C(20) C(21) 1.385(6) . . yes
C(22) C(23) 1.386(5) . . yes
C(22) C(27) 1.389(5) . . yes
C(23) C(24) 1.393(5) . . yes
C(24) C(25) 1.365(7) . . yes
C(25) C(26) 1.371(7) . . yes
C(26) C(27) 1.393(5) . . yes
C(28) C(29) 1.379(5) . . yes
C(28) C(33) 1.383(5) . . yes
C(29) C(30) 1.381(6) . . yes
C(30) C(31) 1.371(7) . . yes
C(31) C(32) 1.363(7) . . yes
C(32) C(33) 1.389(6) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) C(17) 3.339(6) . 4_454 ?
O(1) C(24) 3.422(5) . 3_556 ?
O(1) C(18) 3.570(7) . 4_454 ?
O(2) C(13) 3.430(6) . 3_557 ?
O(2) C(19) 3.566(6) . 3_567 ?
O(3) C(21) 3.227(6) . 3_557 ?
O(3) C(11) 3.270(6) . 3_557 ?
O(3) C(12) 3.376(7) . 3_557 ?
O(3) C(20) 3.528(7) . 3_557 ?
C(19) C(20) 3.515(7) . 3_567 ?
