#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/66/1516667.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_1516667
loop_
_publ_author_name
'Hernández, José G.'
'Butler, Ian S.'
'Friščić, Tomislav'
_publ_section_title
;
 Multi-step and multi-component organometallic synthesis in one pot using
 orthogonal mechanochemical reactions
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3576
_journal_paper_doi               10.1039/C4SC01252F
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C5 Br1 Mn1 O5'
_chemical_formula_sum            'C5 Br Mn O5'
_chemical_formula_weight         274.89
_chemical_name_common            4b
_chemical_name_systematic
;
bromo(pentacarbonyl)manganese(I)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7723(15)
_cell_length_b                   11.5071(15)
_cell_length_c                   6.1089(8)
_cell_measurement_temperature    293(2)
_cell_volume                     827.54(19)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8552
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.682
_diffrn_reflns_theta_min         3.461
_exptl_absorpt_coefficient_mu    6.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_F_000             520
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4520
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0278
_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)+(0.0433P)²+0.3796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                860
_reflns_number_total             1001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc01252f3.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 1516666--1516668.cif.'
_cod_database_code               1516667
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.12192(4) 0.2500 0.05306(9) 0.03063(18) Uani 1 2 d S T P
Br1 Br 0.24874(3) 0.2500 0.38213(7) 0.04418(17) Uani 1 2 d S T P
C1 C 0.2167(2) 0.3651(2) -0.0655(5) 0.0389(6) Uani 1 1 d . . .
C2 C 0.0363(2) 0.3672(2) 0.1902(5) 0.0386(6) Uani 1 1 d . . .
O3 O -0.0288(3) 0.2500 -0.3323(6) 0.0584(8) Uani 1 2 d S T P
O1 O 0.2735(2) 0.4351(2) -0.1341(4) 0.0605(7) Uani 1 1 d . . .
O2 O -0.01253(18) 0.4398(2) 0.2671(4) 0.0623(7) Uani 1 1 d . . .
C3 C 0.0298(4) 0.2500 -0.1844(7) 0.0390(8) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2900 2.4600 '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
C3 Mn1 C1 92.70(13) . 7_565
C3 Mn1 C1 92.70(13) . .
C1 Mn1 C1 89.75(18) 7_565 .
C3 Mn1 C2 92.05(12) . 7_565
C1 Mn1 C2 89.11(12) 7_565 7_565
C1 Mn1 C2 175.16(13) . 7_565
C3 Mn1 C2 92.05(12) . .
C1 Mn1 C2 175.16(13) 7_565 .
C1 Mn1 C2 89.11(12) . .
C2 Mn1 C2 91.64(18) 7_565 .
C3 Mn1 Br1 179.82(13) . .
C1 Mn1 Br1 87.43(9) 7_565 .
C1 Mn1 Br1 87.43(9) . .
C2 Mn1 Br1 87.82(9) 7_565 .
C2 Mn1 Br1 87.82(9) . .
O1 C1 Mn1 179.0(3) . .
O2 C2 Mn1 177.4(3) . .
O3 C3 Mn1 179.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C3 1.811(4) .
Mn1 C1 1.878(3) 7_565
Mn1 C1 1.878(3) .
Mn1 C2 1.880(3) 7_565
Mn1 C2 1.880(3) .
Mn1 Br1 2.5041(7) .
C1 O1 1.127(4) .
C2 O2 1.118(3) .
O3 C3 1.137(6) .
