#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:04:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207944.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_7207944
loop_
_publ_author_name
'Maity, Suman Kumar'
'Maity, Sibaprasad'
'Jana, Poulami'
'Haldar, Debasish'
_publ_section_title
;
 Luminescent nanoparticles from tripeptide--CdS conjugate
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              4034
_journal_paper_doi               10.1039/c2ce05786g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C18 H33 N3 O6'
_chemical_formula_sum            'C18 H33 N3 O6'
_chemical_formula_weight         387.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.135(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3487(8)
_cell_length_b                   24.295(3)
_cell_length_c                   9.7998(11)
_cell_measurement_reflns_used    6401
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.29
_cell_volume                     2176.1(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16738
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.03 (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       niddle
_exptl_crystal_F_000             840.0
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0601
_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)+(0.1350P)²+1.5685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2076
_reflns_number_gt                2909
_reflns_number_total             4244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce05786g.txt
_cod_data_source_block           ab
_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)/c '
_cod_database_code               7207944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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 -0.29920(17) 0.11099(8) 0.3253(2) 0.0497(5) Uani 1 1 d .
N4 N 0.13875(19) 0.22897(8) 0.30932(19) 0.0365(5) Uani 1 1 d .
H4 H 0.1087 0.2216 0.3844 0.044 Uiso 1 1 calc R
O3 O 0.4582(3) -0.04428(10) 0.1621(3) 0.0866(8) Uani 1 1 d .
O4 O -0.09250(17) 0.12965(9) 0.2482(2) 0.0587(6) Uani 1 1 d .
O5 O 0.38042(16) 0.17486(8) 0.10584(17) 0.0486(5) Uani 1 1 d .
O6 O 0.08207(18) 0.26805(8) 0.09630(16) 0.0453(5) Uani 1 1 d .
N1 N -0.3042(2) 0.17516(9) 0.1667(2) 0.0459(6) Uani 1 1 d .
H1 H -0.3932 0.1793 0.1754 0.055 Uiso 1 1 calc R
N2 N 0.1600(2) 0.14347(9) 0.1275(2) 0.0442(5) Uani 1 1 d .
H2 H 0.0950 0.1437 0.1779 0.053 Uiso 1 1 calc R
O7 O 0.2256(4) -0.06270(14) 0.1204(5) 0.1383(14) Uani 1 1 d .
C1 C -0.3618(4) 0.04453(17) 0.4719(4) 0.0857(12) Uani 1 1 d .
H1A H -0.3926 0.0734 0.5261 0.129 Uiso 1 1 calc R
H1B H -0.3317 0.0132 0.5306 0.129 Uiso 1 1 calc R
H1C H -0.4417 0.0343 0.3975 0.129 Uiso 1 1 calc R
C2 C -0.2350(3) 0.06444(11) 0.4114(3) 0.0541(7) Uani 1 1 d .
C3 C -0.2212(2) 0.13800(11) 0.2456(3) 0.0422(6) Uani 1 1 d .
C4 C -0.2507(2) 0.20900(11) 0.0667(3) 0.0434(6) Uani 1 1 d .
H4A H -0.3224 0.2089 -0.0207 0.052 Uiso 1 1 calc R
H4B H -0.1613 0.1929 0.0492 0.052 Uiso 1 1 calc R
C5 C -0.2206(3) 0.26769(11) 0.1141(3) 0.0449(6) Uani 1 1 d .
H5A H -0.3086 0.2830 0.1367 0.054 Uiso 1 1 calc R
H5B H -0.1985 0.2889 0.0373 0.054 Uiso 1 1 calc R
C6 C -0.0955(2) 0.27413(11) 0.2397(2) 0.0410(6) Uani 1 1 d .
H6A H -0.0900 0.3123 0.2697 0.049 Uiso 1 1 calc R
H6B H -0.1153 0.2519 0.3158 0.049 Uiso 1 1 calc R
C7 C 0.0500(2) 0.25722(10) 0.2089(2) 0.0350(5) Uani 1 1 d .
C8 C 0.2846(2) 0.20996(11) 0.2981(2) 0.0429(6) Uani 1 1 d .
C9 C 0.2770(2) 0.17529(10) 0.1661(2) 0.0379(6) Uani 1 1 d .
C10 C 0.1357(3) 0.10835(12) 0.0051(3) 0.0558(7) Uani 1 1 d .
H10A H 0.2041 0.1186 -0.0525 0.067 Uiso 1 1 calc R
H10B H 0.0377 0.1148 -0.0489 0.067 Uiso 1 1 calc R
C11 C 0.1528(3) 0.04853(15) 0.0375(4) 0.0749(10) Uani 1 1 d .
H11A H 0.0908 0.0389 0.1018 0.090 Uiso 1 1 calc R
H11B H 0.1189 0.0278 -0.0478 0.090 Uiso 1 1 calc R
C12 C 0.3042(4) 0.03188(15) 0.0990(4) 0.0768(10) Uani 1 1 d .
H12A H 0.3367 0.0514 0.1864 0.092 Uiso 1 1 calc R
H12B H 0.3669 0.0429 0.0366 0.092 Uiso 1 1 calc R
C13 C 0.3224(4) -0.02970(15) 0.1266(4) 0.0730(9) Uani 1 1 d .
C14 C 0.4933(5) -0.10109(15) 0.1848(5) 0.0954(13) Uani 1 1 d .
H14A H 0.4257 -0.1178 0.2336 0.143 Uiso 1 1 calc R
H14B H 0.5910 -0.1046 0.2394 0.143 Uiso 1 1 calc R
H14C H 0.4870 -0.1191 0.0965 0.143 Uiso 1 1 calc R
C15 C -0.1922(5) 0.02000(15) 0.3208(5) 0.0925(12) Uani 1 1 d .
H15A H -0.2730 0.0122 0.2451 0.139 Uiso 1 1 calc R
H15B H -0.1662 -0.0127 0.3754 0.139 Uiso 1 1 calc R
H15C H -0.1100 0.0321 0.2842 0.139 Uiso 1 1 calc R
C16 C 0.3407(3) 0.17163(17) 0.4216(3) 0.0753(11) Uani 1 1 d .
H16A H 0.3536 0.1921 0.5070 0.113 Uiso 1 1 calc R
H16B H 0.4326 0.1560 0.4127 0.113 Uiso 1 1 calc R
H16C H 0.2710 0.1427 0.4225 0.113 Uiso 1 1 calc R
C17 C 0.3876(3) 0.25842(15) 0.3003(3) 0.0680(10) Uani 1 1 d .
H17A H 0.3484 0.2831 0.2252 0.102 Uiso 1 1 calc R
H17B H 0.4815 0.2453 0.2896 0.102 Uiso 1 1 calc R
H17C H 0.3982 0.2775 0.3877 0.102 Uiso 1 1 calc R
C18 C -0.1109(4) 0.08345(17) 0.5239(4) 0.0876(12) Uani 1 1 d .
H18A H -0.0315 0.0954 0.4830 0.131 Uiso 1 1 calc R
H18B H -0.0787 0.0537 0.5873 0.131 Uiso 1 1 calc R
H18C H -0.1429 0.1135 0.5737 0.131 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 O1 C2 120.36(18)
C7 N4 C8 123.38(18)
C7 N4 H4 118.3
C8 N4 H4 118.3
C13 O3 C14 119.2(3)
C3 N1 C4 122.59(19)
C3 N1 H1 118.7
C4 N1 H1 118.7
C9 N2 C10 123.7(2)
C9 N2 H2 118.2
C10 N2 H2 118.2
C2 C1 H1A 109.5
C2 C1 H1B 109.5
H1A C1 H1B 109.5
C2 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
O1 C2 C18 110.3(2)
O1 C2 C15 110.0(3)
C18 C2 C15 113.3(3)
O1 C2 C1 102.3(2)
C18 C2 C1 111.1(3)
C15 C2 C1 109.3(3)
O4 C3 N1 125.4(2)
O4 C3 O1 124.2(2)
N1 C3 O1 110.40(18)
N1 C4 C5 113.4(2)
N1 C4 H4A 108.9
C5 C4 H4A 108.9
N1 C4 H4B 108.9
C5 C4 H4B 108.9
H4A C4 H4B 107.7
C4 C5 C6 114.2(2)
C4 C5 H5A 108.7
C6 C5 H5A 108.7
C4 C5 H5B 108.7
C6 C5 H5B 108.7
H5A C5 H5B 107.6
C7 C6 C5 112.48(19)
C7 C6 H6A 109.1
C5 C6 H6A 109.1
C7 C6 H6B 109.1
C5 C6 H6B 109.1
H6A C6 H6B 107.8
O6 C7 N4 122.7(2)
O6 C7 C6 121.3(2)
N4 C7 C6 115.98(19)
N4 C8 C17 110.6(2)
N4 C8 C16 107.6(2)
C17 C8 C16 110.5(2)
N4 C8 C9 110.93(17)
C17 C8 C9 110.8(2)
C16 C8 C9 106.3(2)
O5 C9 N2 122.7(2)
O5 C9 C8 120.4(2)
N2 C9 C8 116.72(18)
N2 C10 C11 114.0(3)
N2 C10 H10A 108.8
C11 C10 H10A 108.8
N2 C10 H10B 108.8
C11 C10 H10B 108.8
H10A C10 H10B 107.6
C12 C11 C10 113.9(3)
C12 C11 H11A 108.8
C10 C11 H11A 108.8
C12 C11 H11B 108.8
C10 C11 H11B 108.8
H11A C11 H11B 107.7
C11 C12 C13 113.8(3)
C11 C12 H12A 108.8
C13 C12 H12A 108.8
C11 C12 H12B 108.8
C13 C12 H12B 108.8
H12A C12 H12B 107.7
O7 C13 O3 121.2(4)
O7 C13 C12 126.3(4)
O3 C13 C12 112.5(3)
O3 C14 H14A 109.5
O3 C14 H14B 109.5
H14A C14 H14B 109.5
O3 C14 H14C 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
C2 C15 H15A 109.5
C2 C15 H15B 109.5
H15A C15 H15B 109.5
C2 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
C8 C16 H16A 109.5
C8 C16 H16B 109.5
H16A C16 H16B 109.5
C8 C16 H16C 109.5
H16A C16 H16C 109.5
H16B C16 H16C 109.5
C8 C17 H17A 109.5
C8 C17 H17B 109.5
H17A C17 H17B 109.5
C8 C17 H17C 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
C2 C18 H18A 109.5
C2 C18 H18B 109.5
H18A C18 H18B 109.5
C2 C18 H18C 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C3 1.346(3)
O1 C2 1.462(3)
N4 C7 1.336(3)
N4 C8 1.466(3)
N4 H4 0.8600
O3 C13 1.294(4)
O3 C14 1.425(4)
O4 C3 1.216(3)
O5 C9 1.234(3)
O6 C7 1.231(3)
N1 C3 1.327(3)
N1 C4 1.447(3)
N1 H1 0.8600
N2 C9 1.328(3)
N2 C10 1.451(3)
N2 H2 0.8600
O7 C13 1.201(4)
C1 C2 1.513(4)
C1 H1A 0.9600
C1 H1B 0.9600
C1 H1C 0.9600
C2 C18 1.496(5)
C2 C15 1.505(5)
C4 C5 1.508(4)
C4 H4A 0.9700
C4 H4B 0.9700
C5 C6 1.518(4)
C5 H5A 0.9700
C5 H5B 0.9700
C6 C7 1.511(3)
C6 H6A 0.9700
C6 H6B 0.9700
C8 C17 1.518(4)
C8 C16 1.529(4)
C8 C9 1.533(3)
C10 C11 1.489(5)
C10 H10A 0.9700
C10 H10B 0.9700
C11 C12 1.474(5)
C11 H11A 0.9700
C11 H11B 0.9700
C12 C13 1.524(5)
C12 H12A 0.9700
C12 H12B 0.9700
C14 H14A 0.9600
C14 H14B 0.9600
C14 H14C 0.9600
C15 H15A 0.9600
C15 H15B 0.9600
C15 H15C 0.9600
C16 H16A 0.9600
C16 H16B 0.9600
C16 H16C 0.9600
C17 H17A 0.9600
C17 H17B 0.9600
C17 H17C 0.9600
C18 H18A 0.9600
C18 H18B 0.9600
C18 H18C 0.9600
