#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/38/4073876.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_4073876
loop_
_publ_author_name
'Huy, Ngoc Hoa Tran'
'Donnadieu, Bruno'
'Mathey, François'
_publ_section_title
;
 Dithienophosphinine
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6497
_journal_paper_doi               10.1021/om7006997
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C15 H9 P S2'
_chemical_formula_weight         284.31
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.369(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9855(6)
_cell_length_b                   24.100(3)
_cell_length_c                   12.6805(17)
_cell_measurement_reflns_used    3835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.33
_cell_volume                     1216.9(3)
_computing_cell_refinement       'Bruker APEX2 (Ver 2.02)'
_computing_data_collection       'Bruker APEX2 (Ver 2.02)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9725
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.9377
_exptl_absorpt_correction_T_min  0.8454
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0322
_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)+(0.0408P)²+0.5002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2490
_reflns_number_total             2961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7006997.cif
_cod_data_source_block           1
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4073876
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
P1 P 0.40748(11) 0.171056(18) 0.82006(3) 0.01606(11) Uani 1 1 d .
S1 S 0.26958(11) 0.055722(17) 0.90928(3) 0.01885(11) Uani 1 1 d .
S2 S 0.81946(11) 0.168244(17) 0.50154(3) 0.01682(11) Uani 1 1 d .
C1 C 0.4052(4) 0.09862(7) 0.80901(13) 0.0155(3) Uani 1 1 d .
C2 C 0.3480(4) -0.00325(7) 0.83770(14) 0.0210(4) Uani 1 1 d .
H2 H 0.3088 -0.0398 0.8625 0.025 Uiso 1 1 calc R
C3 C 0.4720(4) 0.00820(7) 0.74194(14) 0.0199(4) Uani 1 1 d .
H3 H 0.5292 -0.0195 0.6925 0.024 Uiso 1 1 calc R
C4 C 0.5073(4) 0.06643(7) 0.72351(13) 0.0159(3) Uani 1 1 d .
C5 C 0.6316(4) 0.09204(7) 0.63157(12) 0.0150(3) Uani 1 1 d .
C6 C 0.7546(4) 0.06396(7) 0.54137(13) 0.0183(3) Uani 1 1 d .
H6 H 0.7598 0.0247 0.5343 0.022 Uiso 1 1 calc R
C7 C 0.8627(4) 0.09949(7) 0.46712(13) 0.0189(3) Uani 1 1 d .
H7 H 0.9530 0.0877 0.4027 0.023 Uiso 1 1 calc R
C8 C 0.6507(4) 0.15010(7) 0.62213(12) 0.0142(3) Uani 1 1 d .
C9 C 0.5627(4) 0.18928(7) 0.69963(12) 0.0146(3) Uani 1 1 d .
C10 C 0.6003(4) 0.25001(7) 0.68194(12) 0.0140(3) Uani 1 1 d .
C11 C 0.7669(4) 0.28289(7) 0.75869(13) 0.0165(3) Uani 1 1 d .
H11 H 0.8598 0.2661 0.8211 0.020 Uiso 1 1 calc R
C12 C 0.7976(4) 0.33972(7) 0.74438(13) 0.0182(3) Uani 1 1 d .
H12 H 0.9130 0.3615 0.7967 0.022 Uiso 1 1 calc R
C13 C 0.6605(4) 0.36486(7) 0.65396(13) 0.0180(3) Uani 1 1 d .
H13 H 0.6825 0.4038 0.6443 0.022 Uiso 1 1 calc R
C14 C 0.4907(4) 0.33291(7) 0.57766(13) 0.0176(3) Uani 1 1 d .
H14 H 0.3943 0.3501 0.5161 0.021 Uiso 1 1 calc R
C15 C 0.4616(4) 0.27596(7) 0.59113(13) 0.0162(3) Uani 1 1 d .
H15 H 0.3468 0.2544 0.5384 0.019 Uiso 1 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'
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
C9 P1 C1 100.58(8)
C2 S1 C1 92.10(8)
C7 S2 C8 91.56(8)
C4 C1 S1 110.09(12)
C4 C1 P1 127.64(13)
S1 C1 P1 122.27(10)
C3 C2 S1 112.60(13)
C2 C3 C4 112.77(16)
C1 C4 C5 120.84(15)
C1 C4 C3 112.44(15)
C5 C4 C3 126.72(16)
C8 C5 C4 121.46(15)
C8 C5 C6 112.37(15)
C4 C5 C6 126.16(15)
C7 C6 C5 112.63(15)
C6 C7 S2 113.16(13)
C5 C8 C9 126.02(15)
C5 C8 S2 110.28(12)
C9 C8 S2 123.65(13)
C8 C9 C10 121.41(15)
C8 C9 P1 123.45(13)
C10 C9 P1 115.14(12)
C11 C10 C15 118.50(15)
C11 C10 C9 119.93(14)
C15 C10 C9 121.53(14)
C12 C11 C10 120.61(15)
C11 C12 C13 120.31(15)
C12 C13 C14 119.78(16)
C15 C14 C13 120.16(15)
C14 C15 C10 120.62(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P1 C9 1.7281(17)
P1 C1 1.7513(17)
S1 C2 1.7219(19)
S1 C1 1.7420(17)
S2 C7 1.7239(18)
S2 C8 1.7513(17)
C1 C4 1.407(2)
C2 C3 1.358(3)
C3 C4 1.431(2)
C4 C5 1.426(2)
C5 C8 1.407(2)
C5 C6 1.433(2)
C6 C7 1.356(2)
C8 C9 1.417(2)
C9 C10 1.489(2)
C10 C11 1.401(2)
C10 C15 1.404(2)
C11 C12 1.388(2)
C12 C13 1.389(2)
C13 C14 1.390(2)
C14 C15 1.388(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659801
