#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/80/4118070.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_4118070
loop_
_publ_author_name
'Yu-Chuan Chang'
'Sue-Lein Wang'
_publ_section_title
;
 From Stimuli-Responsive Polymorphic Organic Dye Crystals to
 Photoluminescent Cationic Open-Framework Metal Phosphate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9848
_journal_page_last               9851
_journal_paper_doi               10.1021/ja302009h
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         '[(C26H24N4O)4(H2O)]'
_chemical_formula_sum            'C26 H32 N4 O5'
_chemical_formula_weight         480.56
_chemical_name_common            TPCH
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.147(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5701(8)
_cell_length_b                   11.3472(6)
_cell_length_c                   14.0056(7)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.46
_cell_measurement_theta_min      4.82
_cell_volume                     2474.0(2)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13717
_diffrn_reflns_theta_full        66.46
_diffrn_reflns_theta_max         66.46
_diffrn_reflns_theta_min         4.82
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0614
_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)+(0.0866P)²+4.7458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                2078
_reflns_number_total             2121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302009h_si_002_3.cif
_cod_data_source_block           TPCH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4118070
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
O1 O 0.2009(2) 0.6303(3) 0.3824(3) 0.0277(12) Uani 0.354(5) 1 d P
O1' O 0.1167(7) 0.6978(12) 0.5251(7) 0.044(4) Uani 0.146(5) 1 d P
N1 N 0.01581(12) 1.09218(16) 0.63729(12) 0.0319(5) Uani 1 1 d .
N2 N 0.35297(13) 0.82125(18) 0.11613(14) 0.0389(5) Uani 1 1 d .
C1 C -0.01473(14) 0.9826(2) 0.62999(15) 0.0313(5) Uani 1 1 d .
C2 C 0.03292(14) 0.88786(18) 0.59895(15) 0.0297(5) Uani 1 1 d .
C3 C 0.11770(14) 0.90482(19) 0.57396(14) 0.0289(5) Uani 1 1 d .
C4 C 0.15101(14) 1.0178(2) 0.58496(16) 0.0331(5) Uani 1 1 d .
C5 C 0.09818(15) 1.10761(19) 0.61596(16) 0.0338(5) Uani 1 1 d .
C6 C 0.16990(14) 0.8039(2) 0.53523(15) 0.0317(5) Uani 1 1 d .
C7 C 0.20666(14) 0.83515(19) 0.43739(15) 0.0312(5) Uani 1 1 d .
C8 C 0.25661(14) 0.73171(19) 0.39529(16) 0.0320(5) Uani 1 1 d .
C9 C 0.29133(13) 0.76405(18) 0.29780(15) 0.0299(5) Uani 1 1 d .
C10 C 0.27047(14) 0.6973(2) 0.21806(16) 0.0348(5) Uani 1 1 d .
C11 C 0.30201(16) 0.7290(2) 0.13041(16) 0.0389(6) Uani 1 1 d .
C12 C 0.37393(16) 0.8857(2) 0.19333(18) 0.0390(6) Uani 1 1 d .
C13 C 0.34496(15) 0.8604(2) 0.28417(16) 0.0358(5) Uani 1 1 d .
OW1 O 0.46294(13) 0.17640(17) 0.16321(16) 0.0572(6) Uani 1 1 d .
OW2 O 0.42928(19) 0.0595(2) 0.45640(16) 0.0754(7) Uani 1 1 d .
H1 H 0.4843 0.1258 0.1206 0.080 Uiso 1 1 d .
H2 H 0.3696 0.0615 0.4509 0.080 Uiso 1 1 d .
H3 H 0.2416 0.9021 0.4461 0.080 Uiso 1 1 d .
H4 H 0.1219 1.1944 0.6226 0.080 Uiso 1 1 d .
H5 H 0.0101 0.8029 0.5942 0.080 Uiso 1 1 d .
H6 H 0.2836 0.6862 0.0744 0.080 Uiso 1 1 d .
H7 H 0.2402 0.6317 0.2190 0.080 Uiso 1 1 d .
H8 H 0.4103 0.9552 0.1828 0.080 Uiso 1 1 d .
H9 H 0.2137 1.0366 0.5692 0.080 Uiso 1 1 d .
H10 H -0.0717 0.9785 0.6418 0.080 Uiso 1 1 d .
H11 H 0.3564 0.9175 0.3370 0.080 Uiso 1 1 d .
H12 H 0.4694 0.2527 0.1549 0.080 Uiso 1 1 d .
H13 H 0.4052 0.1250 0.4997 0.080 Uiso 1 1 d .
H14 H 0.1590 0.8557 0.3926 0.080 Uiso 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_3
C5 N1 C1 116.59(18) .
C11 N2 C12 116.4(2) .
N1 C1 C2 123.8(2) .
N1 C1 H10 112.4 .
C2 C1 H10 123.5 .
C1 C2 C3 119.5(2) .
C1 C2 H5 124.2 .
C3 C2 H5 116.3 .
C2 C3 C4 117.08(19) .
C2 C3 C6 120.47(19) .
C4 C3 C6 122.45(19) .
C5 C4 C3 119.4(2) .
C5 C4 H9 119.2 .
C3 C4 H9 121.4 .
N1 C5 C4 123.6(2) .
N1 C5 H4 116.0 .
C4 C5 H4 120.4 .
O1' C6 C3 110.5(4) .
O1' C6 C7 108.8(4) .
C3 C6 C7 110.93(17) .
O1' C6 C8 104.9(4) 7_566
C3 C6 C8 111.70(18) 7_566
C7 C6 C8 109.78(17) 7_566
C8 C7 C6 111.53(18) .
C8 C7 H3 111.8 .
C6 C7 H3 107.2 .
C8 C7 H14 108.4 .
C6 C7 H14 109.4 .
H3 C7 H14 108.4 .
O1 C8 C9 107.6(2) .
O1 C8 C7 110.4(2) .
C9 C8 C7 110.63(17) .
O1 C8 C6 107.8(2) 7_566
C9 C8 C6 110.90(17) 7_566
C7 C8 C6 109.50(18) 7_566
C10 C9 C13 116.8(2) .
C10 C9 C8 120.7(2) .
C13 C9 C8 122.5(2) .
C11 C10 C9 119.6(2) .
C11 C10 H7 115.7 .
C9 C10 H7 124.6 .
N2 C11 C10 124.2(2) .
N2 C11 H6 116.3 .
C10 C11 H6 119.3 .
N2 C12 C13 123.3(2) .
N2 C12 H8 116.6 .
C13 C12 H8 120.1 .
C12 C13 C9 119.7(2) .
C12 C13 H11 119.3 .
C9 C13 H11 120.5 .
H1 OW1 H12 119.8 .
H2 OW2 H13 70.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C8 1.450(5) .
O1' C6 1.466(14) .
N1 C5 1.334(3) .
N1 C1 1.335(3) .
N2 C11 1.331(3) .
N2 C12 1.340(3) .
C1 C2 1.381(3) .
C1 H10 0.9064 .
C2 C3 1.386(3) .
C2 H5 1.0290 .
C3 C4 1.390(3) .
C3 C6 1.512(3) .
C4 C5 1.385(3) .
C4 H9 1.0278 .
C5 H4 1.0550 .
C6 C7 1.537(3) .
C6 C8 1.541(3) 7_566
C7 C8 1.532(3) .
C7 H3 0.9413 .
C7 H14 0.9899 .
C8 C9 1.523(3) .
C8 C6 1.541(3) 7_566
C9 C10 1.382(3) .
C9 C13 1.391(3) .
C10 C11 1.379(3) .
C10 H7 0.8814 .
C11 H6 0.9623 .
C12 C13 1.388(3) .
C12 H8 0.9834 .
C13 H11 0.9972 .
OW1 H1 0.8970 .
OW1 H12 0.8797 .
OW2 H2 0.9307 .
OW2 H13 1.0342 .
