#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/12/4001248.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_4001248
loop_
_publ_author_name
'Zhang, Jian'
'Wu, Tao'
'Feng, Pingyun'
'Bu, Xianhui'
_publ_section_title
;
 In Situ Synthesis of Tetradentate Dye for Construction of
 Three-Dimensional Homochiral Phosphor.
;
_journal_issue                   17
_journal_name_full
'Chemistry of materials : a publication of the American Chemical Society'
_journal_page_first              5457
_journal_page_last               5459
_journal_paper_doi               10.1021/cm801385m
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'C26 H22 N4 O2'
_chemical_formula_weight         422.48
_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                 113.70
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6296(17)
_cell_length_b                   6.1333(8)
_cell_length_c                   15.708(2)
_cell_measurement_reflns_used    1937
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.67
_cell_volume                     1114.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0942
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6526
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .06
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0693P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                1229
_reflns_number_total             1934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm801385m_si_001.cif
_cod_data_source_block           2
_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               4001248
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
O1W O 0.02195(13) 0.0492(3) 0.75652(10) 0.0648(5) Uani 1 1 d .
H1WA H -0.0179 0.1653 0.7401 0.097 Uiso 1 1 d R
H1WB H 0.0491 0.0598 0.7152 0.097 Uiso 1 1 d R
N1 N 0.15226(16) 0.6246(3) 0.30806(12) 0.0506(5) Uani 1 1 d .
N2 N 0.85729(19) -0.0371(4) 0.36447(14) 0.0686(6) Uani 1 1 d .
C2 C 0.50593(17) 0.1346(3) 0.43220(13) 0.0402(5) Uani 1 1 d .
H2A H 0.5099 0.2258 0.3863 0.048 Uiso 1 1 calc R
C4 C 0.32095(17) 0.3153(3) 0.40638(13) 0.0392(5) Uani 1 1 d .
C5 C 0.26458(19) 0.6642(4) 0.33418(14) 0.0466(6) Uani 1 1 d .
H5A H 0.2865 0.7987 0.3192 0.056 Uiso 1 1 calc R
C6 C 0.75908(19) 0.1513(4) 0.44572(16) 0.0542(6) Uani 1 1 d .
H6A H 0.7511 0.2780 0.4752 0.065 Uiso 1 1 calc R
C7 C 0.20375(18) 0.2700(4) 0.37722(14) 0.0458(5) Uani 1 1 d .
H7A H 0.1793 0.1357 0.3901 0.055 Uiso 1 1 calc R
C8 C 0.59364(17) -0.0157(3) 0.47352(13) 0.0392(5) Uani 1 1 d .
C9 C 0.41157(17) 0.1544(3) 0.45689(13) 0.0387(5) Uani 1 1 d .
C10 C 0.34960(18) 0.5182(3) 0.38185(12) 0.0419(5) Uani 1 1 d .
H10A H 0.4268 0.5544 0.3979 0.050 Uiso 1 1 calc R
C11 C 0.68706(18) -0.0258(3) 0.43732(13) 0.0432(5) Uani 1 1 d .
C12 C 0.70161(19) -0.2070(4) 0.39043(15) 0.0533(6) Uani 1 1 d .
H12A H 0.6551 -0.3293 0.3826 0.064 Uiso 1 1 calc R
C13 C 0.12433(19) 0.4273(4) 0.32892(14) 0.0499(6) Uani 1 1 d .
H13A H 0.0463 0.3941 0.3096 0.060 Uiso 1 1 calc R
C15 C 0.7866(2) -0.2037(5) 0.35519(16) 0.0655(7) Uani 1 1 d .
H15A H 0.7943 -0.3260 0.3231 0.079 Uiso 1 1 calc R
C16 C 0.8429(2) 0.1383(4) 0.40996(19) 0.0672(7) Uani 1 1 d .
H16A H 0.8917 0.2570 0.4179 0.081 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
H1WA O1W H1WB 94.4 . .
C5 N1 C13 116.30(19) . .
C15 N2 C16 116.5(2) . .
C8 C2 C9 122.53(18) . .
C8 C2 H2A 118.7 . .
C9 C2 H2A 118.7 . .
C7 C4 C10 116.61(18) . .
C7 C4 C9 122.39(18) . .
C10 C4 C9 120.94(18) . .
N1 C5 C10 123.6(2) . .
N1 C5 H5A 118.2 . .
C10 C5 H5A 118.2 . .
C16 C6 C11 119.6(2) . .
C16 C6 H6A 120.2 . .
C11 C6 H6A 120.2 . .
C13 C7 C4 119.0(2) . .
C13 C7 H7A 120.5 . .
C4 C7 H7A 120.5 . .
C2 C8 C9 119.19(18) . 3_656
C2 C8 C11 116.86(17) . .
C9 C8 C11 123.90(18) 3_656 .
C2 C9 C8 118.28(18) . 3_656
C2 C9 C4 118.12(17) . .
C8 C9 C4 123.57(18) 3_656 .
C5 C10 C4 120.18(19) . .
C5 C10 H10A 119.9 . .
C4 C10 H10A 119.9 . .
C12 C11 C6 117.1(2) . .
C12 C11 C8 121.76(19) . .
C6 C11 C8 121.04(18) . .
C11 C12 C15 119.2(2) . .
C11 C12 H12A 120.4 . .
C15 C12 H12A 120.4 . .
N1 C13 C7 124.2(2) . .
N1 C13 H13A 117.9 . .
C7 C13 H13A 117.9 . .
N2 C15 C12 124.1(2) . .
N2 C15 H15A 118.0 . .
C12 C15 H15A 118.0 . .
N2 C16 C6 123.4(2) . .
N2 C16 H16A 118.3 . .
C6 C16 H16A 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H1WA 0.8499 .
O1W H1WB 0.8499 .
N1 C5 1.331(2) .
N1 C13 1.338(3) .
N2 C15 1.326(3) .
N2 C16 1.343(3) .
C2 C8 1.385(3) .
C2 C9 1.399(3) .
C2 H2A 0.9300 .
C4 C7 1.390(3) .
C4 C10 1.393(3) .
C4 C9 1.478(3) .
C5 C10 1.367(3) .
C5 H5A 0.9300 .
C6 C16 1.386(3) .
C6 C11 1.389(3) .
C6 H6A 0.9300 .
C7 C13 1.379(3) .
C7 H7A 0.9300 .
C8 C9 1.407(3) 3_656
C8 C11 1.503(3) .
C9 C8 1.407(3) 3_656
C10 H10A 0.9300 .
C11 C12 1.386(3) .
C12 C15 1.392(3) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
