#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/09/7220917.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_7220917
loop_
_publ_author_name
'Karunakaran, Venugopal'
'Prabhu, Deepak D.'
'Das, Suresh'
'Varughese, Sunil'
_publ_section_title
;
 Transformation of photophysical properties from solution to solid state
 in alkoxy-cyano-diphenylacetylene molecules.
;
_journal_issue                   28
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              18768
_journal_page_last               18779
_journal_paper_doi               10.1039/c5cp02762d
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C17 H13 N O2'
_chemical_formula_sum            'C17 H13 N O2'
_chemical_formula_weight         263.28
_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
_audit_update_record
;
2015-02-19 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.287(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.804(7)
_cell_length_b                   7.685(5)
_cell_length_c                   21.631(15)
_cell_measurement_reflns_used    1792
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1440.0(18)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11239
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0755
_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)+(0.0598P)²+0.2847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                1887
_reflns_number_total             2973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cp02762d2.cif
_cod_data_source_block           datam
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220917.cif.
;
_cod_original_cell_volume        1439.9(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7220917
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
C1 C 0.1121(3) -0.8317(4) -0.07354(13) 0.0572(8) Uani 1 1 d .
C2 C 0.1098(4) -0.6693(4) -0.10023(14) 0.0718(9) Uani 1 1 d .
H2 H 0.0727 -0.6544 -0.1429 0.086 Uiso 1 1 calc R
C3 C 0.1630(4) -0.5285(4) -0.06305(13) 0.0710(9) Uani 1 1 d .
H3 H 0.1609 -0.4183 -0.0809 0.085 Uiso 1 1 calc R
C4 C 0.2199(3) -0.5491(4) 0.00108(12) 0.0592(8) Uani 1 1 d .
C5 C 0.2160(4) -0.7135(5) 0.02673(14) 0.0725(9) Uani 1 1 d .
H5 H 0.2503 -0.7288 0.0696 0.087 Uiso 1 1 calc R
C6 C 0.1627(4) -0.8550(4) -0.00975(14) 0.0719(9) Uani 1 1 d .
H6 H 0.1608 -0.9647 0.0082 0.086 Uiso 1 1 calc R
C7 C 0.0594(4) -0.9800(5) -0.11261(15) 0.0689(9) Uani 1 1 d .
C8 C 0.2798(4) -0.4036(5) 0.03918(14) 0.0689(9) Uani 1 1 d .
C9 C 0.3351(4) -0.2864(5) 0.07267(14) 0.0694(9) Uani 1 1 d .
C10 C 0.3978(3) -0.1451(4) 0.11195(12) 0.0587(8) Uani 1 1 d .
C11 C 0.5029(4) -0.0315(5) 0.09388(14) 0.0714(9) Uani 1 1 d .
H11 H 0.5335 -0.0467 0.0553 0.086 Uiso 1 1 calc R
C12 C 0.5638(3) 0.1053(4) 0.13243(14) 0.0672(9) Uani 1 1 d .
H12 H 0.6333 0.1816 0.1191 0.081 Uiso 1 1 calc R
C13 C 0.5220(3) 0.1288(4) 0.19003(13) 0.0570(8) Uani 1 1 d .
C14 C 0.4164(3) 0.0130(4) 0.20934(11) 0.0494(7) Uani 1 1 d .
C15 C 0.3572(3) -0.1214(4) 0.17168(12) 0.0558(8) Uani 1 1 d .
H15 H 0.2891 -0.1987 0.1854 0.067 Uiso 1 1 calc R
C16 C 0.6722(5) 0.3886(6) 0.21242(19) 0.1074(14) Uani 1 1 d .
H16B H 0.7040 0.4689 0.2463 0.161 Uiso 1 1 calc R
H16C H 0.6149 0.4498 0.1771 0.161 Uiso 1 1 calc R
H16A H 0.7617 0.3360 0.2006 0.161 Uiso 1 1 calc R
C17 C 0.2754(4) -0.0675(4) 0.28964(14) 0.0776(10) Uani 1 1 d .
H17A H 0.2624 -0.0327 0.3310 0.116 Uiso 1 1 calc R
H17B H 0.3131 -0.1849 0.2909 0.116 Uiso 1 1 calc R
H17C H 0.1779 -0.0609 0.2615 0.116 Uiso 1 1 calc R
N7 N 0.0239(4) -1.1002(5) -0.14254(15) 0.0983(10) Uani 1 1 d .
O13 O 0.5768(2) 0.2562(3) 0.23231(10) 0.0736(7) Uani 1 1 d .
O14 O 0.3837(2) 0.0457(3) 0.26798(8) 0.0643(6) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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
C2 C1 C6 121.0(3)
C2 C1 C7 119.5(3)
C6 C1 C7 119.6(3)
C1 C2 C3 119.3(3)
C2 C3 C4 120.9(3)
C5 C4 C3 118.2(3)
C5 C4 C8 121.0(3)
C3 C4 C8 120.8(3)
C6 C5 C4 121.5(3)
C5 C6 C1 119.1(3)
N7 C7 C1 177.0(4)
C9 C8 C4 177.0(4)
C8 C9 C10 178.8(4)
C11 C10 C15 118.0(3)
C11 C10 C9 121.4(3)
C15 C10 C9 120.6(3)
C10 C11 C12 121.1(3)
C13 C12 C11 120.5(3)
O13 C13 C12 125.6(3)
O13 C13 C14 115.4(2)
C12 C13 C14 119.1(3)
C15 C14 O14 124.9(2)
C15 C14 C13 120.4(2)
O14 C14 C13 114.7(2)
C14 C15 C10 120.9(3)
C13 O13 C16 117.6(3)
C14 O14 C17 116.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.374(4)
C1 C6 1.384(4)
C1 C7 1.445(4)
C2 C3 1.379(4)
C3 C4 1.397(4)
C4 C5 1.383(4)
C4 C8 1.433(4)
C5 C6 1.375(4)
C7 N7 1.139(4)
C8 C9 1.203(4)
C9 C10 1.427(4)
C10 C11 1.378(4)
C10 C15 1.412(4)
C11 C12 1.389(4)
C12 C13 1.373(4)
C13 O13 1.367(3)
C13 C14 1.404(4)
C14 C15 1.360(4)
C14 O14 1.373(3)
C16 O13 1.434(4)
C17 O14 1.430(3)
