#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/14/4001451.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_4001451
loop_
_publ_author_name
'Kim, Tae Ho'
'Seo, Joobeom'
'Lee, Soo Jin'
'Lee, Shim Sung'
'Kim, Jineun'
'Jung, Jong Hwa'
_publ_section_title
;
 Strongly Fluorescent Hydrogel as a Blue-Emitting Nanomaterial: An
 Approach toward Understanding Fluorescence−Structure Relationship
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5815
_journal_paper_doi               10.1021/cm701880e
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C17 H13 N5 O2'
_chemical_formula_weight         319.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1841(9)
_cell_length_b                   12.4648(7)
_cell_length_c                   6.7661(4)
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.37
_cell_volume                     1449.27(14)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8480
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0718
_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)+(0.0507P)²+1.0133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                2850
_reflns_number_total             3229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm701880e-file003.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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)2(1)2(1)
_cod_database_code               4001451
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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
O1 O 0.15274(12) -0.29808(18) 0.7785(4) 0.0346(6) Uani 1 1 d .
O2 O 0.43724(12) 0.20313(17) 0.7550(4) 0.0308(6) Uani 1 1 d .
N1 N -0.13425(15) -0.2420(2) 0.7230(4) 0.0290(7) Uani 1 1 d .
N2 N 0.14580(14) -0.1159(2) 0.7828(4) 0.0241(6) Uani 1 1 d .
H2N H 0.1121 -0.0628 0.7809 0.029 Uiso 1 1 calc R
N3 N 0.23375(13) 0.0208(2) 0.7882(4) 0.0207(5) Uani 1 1 d .
N4 N 0.30699(14) 0.17326(19) 0.7887(4) 0.0221(6) Uani 1 1 d .
H4N H 0.2617 0.2060 0.7972 0.027 Uiso 1 1 calc R
N5 N 0.33362(15) 0.5784(2) 0.7453(5) 0.0284(6) Uani 1 1 d .
C1 C -0.00545(18) -0.3099(3) 0.6710(5) 0.0277(8) Uani 1 1 d .
H1 H 0.0268 -0.3657 0.6217 0.033 Uiso 1 1 calc R
C2 C -0.08551(19) -0.3170(3) 0.6555(5) 0.0284(8) Uani 1 1 d .
H2 H -0.1070 -0.3786 0.5934 0.034 Uiso 1 1 calc R
C3 C -0.10239(19) -0.1568(3) 0.8084(5) 0.0311(8) Uani 1 1 d .
H3 H -0.1361 -0.1025 0.8569 0.037 Uiso 1 1 calc R
C4 C -0.02230(19) -0.1421(3) 0.8314(5) 0.0281(8) Uani 1 1 d .
H4 H -0.0023 -0.0799 0.8948 0.034 Uiso 1 1 calc R
C5 C 0.02704(16) -0.2203(2) 0.7593(5) 0.0210(6) Uani 1 1 d .
C6 C 0.11473(17) -0.2163(2) 0.7751(5) 0.0217(6) Uani 1 1 d .
C7 C 0.22488(16) -0.0854(2) 0.7932(5) 0.0206(6) Uani 1 1 d .
C8 C 0.28645(17) -0.1578(2) 0.8069(5) 0.0234(7) Uani 1 1 d .
H8 H 0.2782 -0.2332 0.8093 0.028 Uiso 1 1 calc R
C9 C 0.35970(18) -0.1141(2) 0.8167(5) 0.0258(7) Uani 1 1 d .
H9 H 0.4033 -0.1605 0.8285 0.031 Uiso 1 1 calc R
C10 C 0.37202(17) -0.0046(2) 0.8099(5) 0.0259(7) Uani 1 1 d .
H10 H 0.4229 0.0251 0.8144 0.031 Uiso 1 1 calc R
C11 C 0.30606(17) 0.0602(2) 0.7960(4) 0.0192(6) Uani 1 1 d .
C12 C 0.37103(17) 0.2369(2) 0.7697(4) 0.0194(6) Uani 1 1 d .
C13 C 0.35512(16) 0.3561(2) 0.7647(4) 0.0198(6) Uani 1 1 d .
C14 C 0.29059(18) 0.4038(2) 0.8497(5) 0.0218(7) Uani 1 1 d .
H14 H 0.2530 0.3620 0.9181 0.026 Uiso 1 1 calc R
C15 C 0.28189(18) 0.5141(3) 0.8328(5) 0.0278(7) Uani 1 1 d .
H15 H 0.2364 0.5458 0.8869 0.033 Uiso 1 1 calc R
C16 C 0.39721(19) 0.5316(3) 0.6711(5) 0.0280(7) Uani 1 1 d .
H16 H 0.4356 0.5761 0.6117 0.034 Uiso 1 1 calc R
C17 C 0.41034(18) 0.4220(3) 0.6758(5) 0.0256(7) Uani 1 1 d .
H17 H 0.4562 0.3924 0.6195 0.031 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
C3 N1 C2 116.8(3)
C6 N2 C7 128.8(2)
C7 N3 C11 118.0(2)
C12 N4 C11 126.5(2)
C15 N5 C16 116.7(3)
C2 C1 C5 119.1(3)
N1 C2 C1 123.6(3)
N1 C3 C4 124.1(3)
C5 C4 C3 118.2(3)
C4 C5 C1 118.3(3)
C4 C5 C6 124.3(3)
C1 C5 C6 117.3(3)
O1 C6 N2 124.2(3)
O1 C6 C5 120.7(3)
N2 C6 C5 115.1(3)
N3 C7 C8 123.9(3)
N3 C7 N2 112.1(2)
C8 C7 N2 124.0(3)
C9 C8 C7 116.2(3)
C8 C9 C10 122.1(3)
C9 C10 C11 116.7(3)
N3 C11 C10 123.1(3)
N3 C11 N4 112.1(2)
C10 C11 N4 124.9(3)
O2 C12 N4 124.1(3)
O2 C12 C13 120.5(3)
N4 C12 C13 115.4(2)
C14 C13 C17 118.2(3)
C14 C13 C12 123.9(3)
C17 C13 C12 117.8(3)
C13 C14 C15 118.6(3)
N5 C15 C14 124.0(3)
N5 C16 C17 123.7(3)
C16 C17 C13 118.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C6 1.211(4)
O2 C12 1.217(3)
N1 C3 1.327(4)
N1 C2 1.336(4)
N2 C6 1.362(4)
N2 C7 1.413(4)
N3 C7 1.333(4)
N3 C11 1.337(4)
N4 C12 1.363(4)
N4 C11 1.411(4)
N5 C15 1.336(4)
N5 C16 1.336(4)
C1 C2 1.383(5)
C1 C5 1.385(4)
C3 C4 1.397(5)
C4 C5 1.381(4)
C5 C6 1.511(4)
C7 C8 1.394(4)
C8 C9 1.373(4)
C9 C10 1.382(4)
C10 C11 1.395(4)
C12 C13 1.511(4)
C13 C14 1.384(4)
C13 C17 1.392(4)
C14 C15 1.387(5)
C16 C17 1.385(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 719869
