#------------------------------------------------------------------------------
#$Date: 2017-01-01 09:38:11 +0200 (Sun, 01 Jan 2017) $
#$Revision: 189729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/92/7119203.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_7119203
loop_
_publ_author_name
'Yen, Tao-Hung'
'He, Zong-Cheng'
'Lee, Gene-Hsiang'
'Tseng, Mei-Chun'
'Shen, Yu-Hsuan'
'Tseng, Tien-Wen'
'Liaw, Wen-Feng'
'Chiang, Ming-Hsi'
_publ_section_title
;
 Reduced thione ligation is preferred over neutral phosphine ligation in
 diiron biomimics regarding electronic functionality: a spectroscopic and
 computational investigation.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              332
_journal_page_last               335
_journal_paper_doi               10.1039/c6cc08042a
_journal_volume                  53
_journal_year                    2016
_chemical_formula_sum            'C14 H16 B P S2'
_chemical_formula_weight         290.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.909(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3924(7)
_cell_length_b                   9.7151(6)
_cell_length_c                   13.2754(7)
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.76
_cell_volume                     1467.41(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8163
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.599
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0461
_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)+(0.0542P)²+1.1961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2277
_reflns_number_total             3281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc08042a2.cif
_cod_data_source_block           ic17760
_cod_original_cell_volume        1467.40(15)
_cod_database_code               7119203
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.958
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 0.16325(6) 0.18548(7) 0.67085(5) 0.02695(18) Uani 1 1 d . .
S2 S 0.33696(7) 0.17846(8) 0.50843(5) 0.0340(2) Uani 1 1 d . .
P1 P 0.42190(6) 0.18536(7) 0.72470(5) 0.01954(17) Uani 1 1 d . .
B1 B 0.5263(3) 0.0321(4) 0.7090(3) 0.0329(8) Uani 1 1 d . .
H1A H 0.591(3) 0.050(3) 0.773(2) 0.039(9) Uiso 1 1 d . .
H1B H 0.564(3) 0.053(3) 0.639(3) 0.047(9) Uiso 1 1 d . .
H1C H 0.467(3) -0.065(3) 0.713(2) 0.035(8) Uiso 1 1 d . .
C1 C 0.3018(2) 0.1854(3) 0.62666(19) 0.0219(5) Uani 1 1 d . .
C2 C 0.0716(3) 0.1727(3) 0.5578(2) 0.0388(8) Uani 1 1 d . .
H2A H 0.0842 0.2532 0.5151 0.058 Uiso 1 1 calc R U
H2B H -0.0109 0.1690 0.5750 0.058 Uiso 1 1 calc R U
H2C H 0.0915 0.0888 0.5213 0.058 Uiso 1 1 calc R U
C3 C 0.3559(2) 0.1867(3) 0.84574(19) 0.0203(5) Uani 1 1 d . .
C4 C 0.3685(2) 0.0711(3) 0.9082(2) 0.0248(6) Uani 1 1 d . .
H4 H 0.4121 -0.0061 0.8872 0.030 Uiso 1 1 calc R U
C5 C 0.3175(3) 0.0691(3) 1.0005(2) 0.0302(7) Uani 1 1 d . .
H5 H 0.3277 -0.0090 1.0431 0.036 Uiso 1 1 calc R U
C6 C 0.2519(3) 0.1794(3) 1.0314(2) 0.0318(7) Uani 1 1 d . .
H6 H 0.2161 0.1766 1.0944 0.038 Uiso 1 1 calc R U
C7 C 0.2385(3) 0.2948(3) 0.9697(2) 0.0301(7) Uani 1 1 d . .
H7 H 0.1933 0.3708 0.9906 0.036 Uiso 1 1 calc R U
C8 C 0.2908(2) 0.2992(3) 0.8780(2) 0.0244(6) Uani 1 1 d . .
H8 H 0.2826 0.3789 0.8368 0.029 Uiso 1 1 calc R U
C9 C 0.4924(2) 0.3522(3) 0.7151(2) 0.0219(6) Uani 1 1 d . .
C10 C 0.4551(2) 0.4552(2) 0.64668(18) 0.0184(5) Uani 1 1 d . .
H10 H 0.3891 0.4408 0.6013 0.022 Uiso 1 1 calc R U
C11 C 0.5177(3) 0.5804(3) 0.6467(2) 0.0310(7) Uani 1 1 d . .
H11 H 0.4932 0.6515 0.6012 0.037 Uiso 1 1 calc R U
C12 C 0.6138(3) 0.6005(3) 0.7120(2) 0.0379(8) Uani 1 1 d . .
H12 H 0.6553 0.6853 0.7113 0.045 Uiso 1 1 calc R U
C13 C 0.6505(3) 0.4974(3) 0.7792(2) 0.0369(7) Uani 1 1 d . .
H13 H 0.7172 0.5125 0.8237 0.044 Uiso 1 1 calc R U
C14 C 0.5924(2) 0.3752(3) 0.7822(2) 0.0288(6) Uani 1 1 d . .
H14 H 0.6182 0.3056 0.8285 0.035 Uiso 1 1 calc R U
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C1 S1 C2 102.78(14)
C3 P1 C9 105.13(12)
C3 P1 C1 107.50(12)
C9 P1 C1 105.44(12)
C3 P1 B1 112.90(14)
C9 P1 B1 113.89(15)
C1 P1 B1 111.42(14)
P1 B1 H1A 100.9(16)
P1 B1 H1B 103.0(18)
H1A B1 H1B 111(2)
P1 B1 H1C 104.9(15)
H1A B1 H1C 118(2)
H1B B1 H1C 117(2)
S2 C1 S1 127.01(16)
S2 C1 P1 117.89(16)
S1 C1 P1 115.04(14)
S1 C2 H2A 109.5
S1 C2 H2B 109.5
H2A C2 H2B 109.5
S1 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
C4 C3 C8 119.0(2)
C4 C3 P1 119.1(2)
C8 C3 P1 121.9(2)
C5 C4 C3 120.1(3)
C5 C4 H4 119.9
C3 C4 H4 119.9
C6 C5 C4 120.6(3)
C6 C5 H5 119.7
C4 C5 H5 119.7
C5 C6 C7 119.7(3)
C5 C6 H6 120.1
C7 C6 H6 120.1
C8 C7 C6 120.2(3)
C8 C7 H7 119.9
C6 C7 H7 119.9
C7 C8 C3 120.2(2)
C7 C8 H8 119.9
C3 C8 H8 119.9
C10 C9 C14 119.9(2)
C10 C9 P1 124.13(19)
C14 C9 P1 116.0(2)
C9 C10 C11 118.6(2)
C9 C10 H10 120.7
C11 C10 H10 120.7
C12 C11 C10 120.6(3)
C12 C11 H11 119.7
C10 C11 H11 119.7
C11 C12 C13 120.3(3)
C11 C12 H12 119.8
C13 C12 H12 119.8
C14 C13 C12 121.1(3)
C14 C13 H13 119.5
C12 C13 H13 119.5
C13 C14 C9 119.5(3)
C13 C14 H14 120.3
C9 C14 H14 120.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C1 1.712(3)
S1 C2 1.789(3)
S2 C1 1.641(3)
P1 C3 1.808(3)
P1 C9 1.817(3)
P1 C1 1.840(3)
P1 B1 1.923(3)
B1 H1A 1.10(3)
B1 H1B 1.06(3)
B1 H1C 1.16(3)
C2 H2A 0.9800
C2 H2B 0.9800
C2 H2C 0.9800
C3 C4 1.400(3)
C3 C8 1.400(4)
C4 C5 1.382(4)
C4 H4 0.9500
C5 C6 1.381(4)
C5 H5 0.9500
C6 C7 1.392(4)
C6 H6 0.9500
C7 C8 1.382(4)
C7 H7 0.9500
C8 H8 0.9500
C9 C10 1.403(4)
C9 C14 1.427(4)
C10 C11 1.410(4)
C10 H10 0.9500
C11 C12 1.376(4)
C11 H11 0.9500
C12 C13 1.392(5)
C12 H12 0.9500
C13 C14 1.361(4)
C13 H13 0.9500
C14 H14 0.9500
