#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:14:10 +0300 (Wed, 05 Apr 2017) $
#$Revision: 194957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119371.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_7119371
loop_
_publ_author_name
'Neena, Kalluvettukuzhy K.'
'Sudhakar, Pagidi'
'Dipak, Kumbhar'
'Thilagar, Pakkirisamy'
_publ_section_title
;
 Diarylboryl-phenothiazine based multifunctional molecular siblings.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3641
_journal_page_last               3644
_journal_paper_doi               10.1039/c6cc09717k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C30 H30 B N S'
_chemical_formula_weight         447.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-13 deposited with the CCDC.
2016-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.484(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7895(16)
_cell_length_b                   19.910(2)
_cell_length_c                   18.5249(18)
_cell_measurement_reflns_used    4471
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     5062.7(9)
_computing_cell_refinement       'Bruker saint'
_computing_data_collection       'Bruker kapa apex ccd'
_computing_data_reduction        Shelxs-97
_computing_molecular_graphics    ORTEP-111
_computing_publication_material  'Wingx v80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    Shelxl-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker kapa apex ccd'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0855P)²+4.2421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                3718
_reflns_number_total             4471
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6cc09717k4.cif
_cod_data_source_block           BNM
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7119371--7119372.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7119371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
S1 S 0.34537(5) 0.33633(4) 0.19691(4) 0.0664(2) Uani 1 1 d .
C18 C 0.21822(13) 0.34211(9) 0.50182(10) 0.0338(4) Uani 1 1 d .
C13 C 0.15865(13) 0.36178(9) 0.43896(10) 0.0320(4) Uani 1 1 d .
N1 N 0.20241(11) 0.37766(8) 0.30316(8) 0.0350(4) Uani 1 1 d .
B1 B 0.20355(14) 0.40229(10) 0.37574(12) 0.0319(5) Uani 1 1 d .
C14 C 0.05714(13) 0.35184(9) 0.43919(11) 0.0356(4) Uani 1 1 d .
C15 C 0.01942(14) 0.32434(9) 0.49942(12) 0.0396(5) Uani 1 1 d .
H006 H -0.0475 0.3177 0.4981 0.048 Uiso 1 1 calc R
C24 C 0.19887(14) 0.52672(10) 0.42505(11) 0.0401(5) Uani 1 1 d .
C19 C 0.25218(14) 0.47429(9) 0.39546(10) 0.0350(4) Uani 1 1 d .
C16 C 0.07759(15) 0.30638(10) 0.56128(11) 0.0419(5) Uani 1 1 d .
C1 C 0.19513(14) 0.30741(9) 0.28056(10) 0.0384(5) Uani 1 1 d .
C17 C 0.17722(15) 0.31528(10) 0.56087(11) 0.0405(5) Uani 1 1 d .
H011 H 0.2179 0.3028 0.6016 0.049 Uiso 1 1 calc R
C12 C 0.21295(14) 0.42410(10) 0.24470(10) 0.0381(4) Uani 1 1 d .
C11 C 0.15703(16) 0.48246(10) 0.23884(12) 0.0446(5) Uani 1 1 d .
H013 H 0.1124 0.4909 0.2724 0.054 Uiso 1 1 calc R
C27 C 0.32772(14) 0.34958(11) 0.50646(12) 0.0448(5) Uani 1 1 d .
H01A H 0.3460 0.3688 0.4622 0.067 Uiso 1 1 calc R
H01B H 0.3577 0.3063 0.5137 0.067 Uiso 1 1 calc R
H01C H 0.3490 0.3784 0.5464 0.067 Uiso 1 1 calc R
C23 C 0.24419(17) 0.58727(11) 0.44618(12) 0.0489(5) Uani 1 1 d .
H015 H 0.2071 0.6212 0.4644 0.059 Uiso 1 1 calc R
C7 C 0.27617(16) 0.41100(12) 0.19224(12) 0.0496(5) Uani 1 1 d .
C20 C 0.35199(14) 0.48630(11) 0.38927(11) 0.0420(5) Uani 1 1 d .
C2 C 0.12820(17) 0.26301(10) 0.30481(11) 0.0457(5) Uani 1 1 d .
H018 H 0.0835 0.2782 0.3356 0.055 Uiso 1 1 calc R
C6 C 0.25848(17) 0.28338(11) 0.23175(12) 0.0507(6) Uani 1 1 d .
C22 C 0.34191(17) 0.59839(11) 0.44102(13) 0.0515(6) Uani 1 1 d .
C25 C -0.01656(15) 0.37202(12) 0.37650(13) 0.0496(5) Uani 1 1 d .
H02A H 0.0170 0.3906 0.3381 0.074 Uiso 1 1 calc R
H02B H -0.0603 0.4050 0.3929 0.074 Uiso 1 1 calc R
H02C H -0.0529 0.3332 0.3590 0.074 Uiso 1 1 calc R
C21 C 0.39450(16) 0.54737(11) 0.41278(13) 0.0506(5) Uani 1 1 d .
H022 H 0.4607 0.5538 0.4092 0.061 Uiso 1 1 calc R
C3 C 0.1269(2) 0.19549(11) 0.28364(13) 0.0582(6) Uani 1 1 d .
H023 H 0.0825 0.1661 0.3015 0.070 Uiso 1 1 calc R
C28 C 0.09189(17) 0.51977(12) 0.43460(16) 0.0583(6) Uani 1 1 d .
H02D H 0.0695 0.4763 0.4181 0.088 Uiso 1 1 calc R
H02E H 0.0559 0.5538 0.4069 0.088 Uiso 1 1 calc R
H02F H 0.0822 0.5248 0.4849 0.088 Uiso 1 1 calc R
C8 C 0.2837(2) 0.45638(15) 0.13592(14) 0.0668(7) Uani 1 1 d .
H025 H 0.3253 0.4471 0.1005 0.080 Uiso 1 1 calc R
C30 C 0.41856(16) 0.43532(13) 0.35871(15) 0.0594(6) Uani 1 1 d .
H02G H 0.3818 0.3960 0.3437 0.089 Uiso 1 1 calc R
H02H H 0.4697 0.4233 0.3953 0.089 Uiso 1 1 calc R
H02I H 0.4464 0.4544 0.3178 0.089 Uiso 1 1 calc R
C10 C 0.1672(2) 0.52790(12) 0.18362(14) 0.0612(7) Uani 1 1 d .
H027 H 0.1313 0.5675 0.1812 0.073 Uiso 1 1 calc R
C4 C 0.1904(2) 0.17224(13) 0.23673(15) 0.0685(8) Uani 1 1 d .
H028 H 0.1899 0.1273 0.2232 0.082 Uiso 1 1 calc R
C26 C 0.0340(2) 0.27839(15) 0.62666(15) 0.0663(7) Uani 1 1 d .
H02J H -0.0355 0.2759 0.6168 0.099 Uiso 1 1 calc R
H02K H 0.0502 0.3072 0.6676 0.099 Uiso 1 1 calc R
H02L H 0.0596 0.2342 0.6371 0.099 Uiso 1 1 calc R
C5 C 0.2545(2) 0.21615(13) 0.21025(15) 0.0659(7) Uani 1 1 d .
H030 H 0.2962 0.2009 0.1772 0.079 Uiso 1 1 calc R
C9 C 0.2304(2) 0.51455(15) 0.13221(16) 0.0719(8) Uani 1 1 d .
H031 H 0.2369 0.5450 0.0949 0.086 Uiso 1 1 calc R
C29 C 0.3891(2) 0.66497(14) 0.46504(19) 0.0800(9) Uani 1 1 d .
H03A H 0.4571 0.6638 0.4577 0.120 Uiso 1 1 calc R
H03B H 0.3820 0.6721 0.5155 0.120 Uiso 1 1 calc R
H03C H 0.3580 0.7009 0.4370 0.120 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'
N N 0.0061 0.0033 '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'
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
C7 S1 C6 97.96(11)
C17 C18 C13 120.52(17)
C17 C18 C27 118.28(17)
C13 C18 C27 121.20(17)
C18 C13 C14 117.13(17)
C18 C13 B1 120.58(16)
C14 C13 B1 121.79(16)
B1 N1 C12 119.57(15)
B1 N1 C1 126.31(16)
C12 N1 C1 114.07(15)
N1 B1 C13 123.15(16)
N1 B1 C19 119.06(17)
C13 B1 C19 117.80(16)
C15 C14 C13 120.31(17)
C15 C14 C25 116.32(17)
C13 C14 C25 123.34(18)
C16 C15 C14 122.44(18)
C23 C24 C19 120.64(19)
C23 C24 C28 117.55(19)
C19 C24 C28 121.81(18)
C20 C19 C24 116.89(17)
C20 C19 B1 121.36(17)
C24 C19 B1 121.57(16)
C15 C16 C17 117.36(18)
C15 C16 C26 121.1(2)
C17 C16 C26 121.5(2)
C2 C1 C6 117.90(19)
C2 C1 N1 123.27(18)
C6 C1 N1 118.83(19)
C18 C17 C16 122.22(18)
C7 C12 C11 118.8(2)
C7 C12 N1 121.30(18)
C11 C12 N1 119.91(18)
C10 C11 C12 120.6(2)
C22 C23 C24 122.3(2)
C12 C7 C8 119.9(2)
C12 C7 S1 119.74(17)
C8 C7 S1 120.33(19)
C21 C20 C19 120.24(19)
C21 C20 C30 116.58(19)
C19 C20 C30 123.17(18)
C1 C2 C3 120.9(2)
C5 C6 C1 120.1(2)
C5 C6 S1 118.6(2)
C1 C6 S1 121.30(17)
C23 C22 C21 117.45(19)
C23 C22 C29 120.8(2)
C21 C22 C29 121.7(2)
C22 C21 C20 122.5(2)
C4 C3 C2 120.6(3)
C9 C8 C7 120.5(3)
C9 C10 C11 120.1(2)
C5 C4 C3 119.0(2)
C4 C5 C6 121.3(3)
C8 C9 C10 120.0(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C7 1.764(2)
S1 C6 1.764(3)
C18 C17 1.385(3)
C18 C13 1.415(3)
C18 C27 1.511(3)
C13 C14 1.414(3)
C13 B1 1.595(3)
N1 B1 1.430(3)
N1 C12 1.442(2)
N1 C1 1.461(2)
B1 C19 1.610(3)
C14 C15 1.388(3)
C14 C25 1.522(3)
C15 C16 1.382(3)
C24 C23 1.397(3)
C24 C19 1.417(3)
C24 C28 1.509(3)
C19 C20 1.412(3)
C16 C17 1.386(3)
C16 C26 1.509(3)
C1 C2 1.384(3)
C1 C6 1.400(3)
C12 C7 1.391(3)
C12 C11 1.393(3)
C11 C10 1.383(3)
C23 C22 1.378(3)
C7 C8 1.392(3)
C20 C21 1.401(3)
C20 C30 1.514(3)
C2 C3 1.400(3)
C6 C5 1.396(3)
C22 C21 1.380(3)
C22 C29 1.524(3)
C3 C4 1.372(4)
C8 C9 1.370(4)
C10 C9 1.377(4)
C4 C5 1.366(4)
