#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210007.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_7210007
loop_
_publ_author_name
'Maity, Suman Kumar'
'Bera, Santu'
'Paikar, Arpita'
'Pramanik, Apurba'
'Haldar, Debasish'
_publ_section_title
;
 Fabrication of microspheres from self-assembled γ-peptides
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5860
_journal_paper_doi               10.1039/c3ce40689j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C18 H26 N2 O5'
_chemical_formula_sum            'C18 H26 N2 O5'
_chemical_formula_weight         350.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4323(10)
_cell_length_b                   19.848(2)
_cell_length_c                   20.122(2)
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.60
_cell_volume                     3767.1(7)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24641
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.282
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0562
_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)+(0.0335P)²+5.6789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                2552
_reflns_number_total             3343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40689j.txt
_cod_data_source_block           mo_dh_skm_062a_0m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7210007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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 0.0311(2) 0.81385(9) 0.64963(9) 0.0250(5) Uani 1 1 d .
O2 O 0.0044(2) 1.14498(9) 0.70776(9) 0.0272(5) Uani 1 1 d .
O3 O -0.1986(2) 0.82600(10) 0.68684(10) 0.0297(5) Uani 1 1 d .
O4 O -0.0958(2) 1.00701(9) 0.73043(8) 0.0221(4) Uani 1 1 d .
O5 O -0.0803(2) 1.11848(9) 0.60688(9) 0.0261(5) Uani 1 1 d .
N1 N -0.0085(3) 0.85459(11) 0.75012(12) 0.0259(5) Uani 1 1 d .
H1 H 0.0825 0.8567 0.7522 0.031 Uiso 1 1 calc R
N2 N 0.1363(2) 1.02543(11) 0.71686(10) 0.0185(5) Uani 1 1 d .
H2 H 0.2204 1.0215 0.7329 0.022 Uiso 1 1 calc R
C1 C -0.0745(4) 0.71629(14) 0.59436(15) 0.0344(8) Uani 1 1 d .
H1A H -0.0163 0.6895 0.6232 0.052 Uiso 1 1 calc R
H1B H -0.0831 0.6944 0.5520 0.052 Uiso 1 1 calc R
H1C H -0.1669 0.7215 0.6138 0.052 Uiso 1 1 calc R
C2 C -0.0075(3) 0.78475(14) 0.58509(13) 0.0251(6) Uani 1 1 d .
C3 C -0.0710(3) 0.83093(13) 0.69464(13) 0.0238(6) Uani 1 1 d .
C4 C -0.0920(3) 0.87642(14) 0.80600(13) 0.0260(7) Uani 1 1 d .
H4A H -0.1211 0.8377 0.8320 0.031 Uiso 1 1 calc R
H4B H -0.1766 0.8992 0.7904 0.031 Uiso 1 1 calc R
C5 C -0.0061(3) 0.92350(13) 0.84862(13) 0.0214(6) Uani 1 1 d .
C6 C 0.0566(3) 0.98188(13) 0.82240(12) 0.0186(6) Uani 1 1 d .
C7 C 0.0263(3) 1.00454(12) 0.75275(13) 0.0186(6) Uani 1 1 d .
C8 C 0.1177(3) 1.05506(13) 0.65061(12) 0.0207(6) Uani 1 1 d .
C9 C 0.0001(3) 1.10795(13) 0.65214(13) 0.0214(6) Uani 1 1 d .
C10 C -0.1045(4) 1.19602(14) 0.71228(15) 0.0340(8) Uani 1 1 d .
H10A H -0.0936 1.2275 0.6765 0.051 Uiso 1 1 calc R
H10B H -0.0961 1.2193 0.7539 0.051 Uiso 1 1 calc R
H10C H -0.1961 1.1751 0.7095 0.051 Uiso 1 1 calc R
C11 C -0.0994(4) 0.83276(15) 0.54562(14) 0.0349(8) Uani 1 1 d .
H11A H -0.1892 0.8380 0.5675 0.052 Uiso 1 1 calc R
H11B H -0.1141 0.8150 0.5018 0.052 Uiso 1 1 calc R
H11C H -0.0532 0.8758 0.5426 0.052 Uiso 1 1 calc R
C12 C 0.1367(4) 0.77832(17) 0.55226(15) 0.0398(8) Uani 1 1 d .
H12A H 0.1778 0.8223 0.5470 0.060 Uiso 1 1 calc R
H12B H 0.1261 0.7575 0.5095 0.060 Uiso 1 1 calc R
H12C H 0.1975 0.7511 0.5796 0.060 Uiso 1 1 calc R
C13 C 0.0182(3) 0.90825(15) 0.91520(13) 0.0300(7) Uani 1 1 d .
H13 H -0.0221 0.8697 0.9334 0.036 Uiso 1 1 calc R
C14 C 0.1011(3) 0.94927(16) 0.95467(14) 0.0330(8) Uani 1 1 d .
H14 H 0.1147 0.9384 0.9992 0.040 Uiso 1 1 calc R
C15 C 0.1636(3) 1.00609(16) 0.92872(14) 0.0300(7) Uani 1 1 d .
H15 H 0.2203 1.0334 0.9553 0.036 Uiso 1 1 calc R
C16 C 0.1412(3) 1.02222(14) 0.86265(13) 0.0229(6) Uani 1 1 d .
H16 H 0.1833 1.0606 0.8449 0.027 Uiso 1 1 calc R
C17 C 0.2538(3) 1.09126(15) 0.63224(13) 0.0275(7) Uani 1 1 d .
H17A H 0.2755 1.1243 0.6656 0.041 Uiso 1 1 calc R
H17B H 0.2422 1.1132 0.5901 0.041 Uiso 1 1 calc R
H17C H 0.3299 1.0592 0.6294 0.041 Uiso 1 1 calc R
C18 C 0.0822(3) 1.00036(14) 0.60000(13) 0.0275(7) Uani 1 1 d .
H18A H 0.1584 0.9684 0.5981 0.041 Uiso 1 1 calc R
H18B H 0.0693 1.0205 0.5570 0.041 Uiso 1 1 calc R
H18C H -0.0035 0.9779 0.6131 0.041 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 120.7(2)
C9 O2 C10 114.5(2)
C3 N1 C4 120.8(3)
C3 N1 H1 119.6
C4 N1 H1 119.6
C7 N2 C8 121.7(2)
C7 N2 H2 119.2
C8 N2 H2 119.2
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 C1 110.4(2)
O1 C2 C11 111.0(2)
C1 C2 C11 113.1(3)
O1 C2 C12 101.3(2)
C1 C2 C12 110.7(3)
C11 C2 C12 109.7(3)
O3 C3 N1 124.6(3)
O3 C3 O1 126.3(3)
N1 C3 O1 109.1(3)
N1 C4 C5 109.7(2)
N1 C4 H4A 109.7
C5 C4 H4A 109.7
N1 C4 H4B 109.7
C5 C4 H4B 109.7
H4A C4 H4B 108.2
C13 C5 C6 118.1(3)
C13 C5 C4 120.1(3)
C6 C5 C4 121.7(2)
C16 C6 C5 119.9(2)
C16 C6 C7 118.8(2)
C5 C6 C7 121.2(2)
O4 C7 N2 121.1(2)
O4 C7 C6 121.9(2)
N2 C7 C6 116.9(2)
N2 C8 C17 108.1(2)
N2 C8 C18 110.3(2)
C17 C8 C18 111.1(2)
N2 C8 C9 110.1(2)
C17 C8 C9 107.1(2)
C18 C8 C9 110.0(2)
O5 C9 O2 123.8(3)
O5 C9 C8 124.2(2)
O2 C9 C8 111.8(2)
O2 C10 H10A 109.5
O2 C10 H10B 109.5
H10A C10 H10B 109.5
O2 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
C2 C11 H11A 109.5
C2 C11 H11B 109.5
H11A C11 H11B 109.5
C2 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
C2 C12 H12A 109.5
C2 C12 H12B 109.5
H12A C12 H12B 109.5
C2 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
C14 C13 C5 121.3(3)
C14 C13 H13 119.4
C5 C13 H13 119.4
C15 C14 C13 120.5(3)
C15 C14 H14 119.7
C13 C14 H14 119.7
C14 C15 C16 119.3(3)
C14 C15 H15 120.4
C16 C15 H15 120.4
C15 C16 C6 120.9(3)
C15 C16 H16 119.5
C6 C16 H16 119.5
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
C8 C18 H18A 109.5
C8 C18 H18B 109.5
H18A C18 H18B 109.5
C8 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 1.365(3)
O1 C2 1.467(3)
O2 C9 1.340(3)
O2 C10 1.446(3)
O3 C3 1.218(4)
O4 C7 1.237(3)
O5 C9 1.203(3)
N1 C3 1.347(4)
N1 C4 1.440(4)
N1 H1 0.8600
N2 C7 1.331(3)
N2 C8 1.468(3)
N2 H2 0.8600
C1 C2 1.510(4)
C1 H1A 0.9600
C1 H1B 0.9600
C1 H1C 0.9600
C2 C11 1.513(4)
C2 C12 1.518(4)
C4 C5 1.505(4)
C4 H4A 0.9700
C4 H4B 0.9700
C5 C13 1.393(4)
C5 C6 1.404(4)
C6 C16 1.391(4)
C6 C7 1.500(4)
C8 C17 1.517(4)
C8 C18 1.526(4)
C8 C9 1.528(4)
C10 H10A 0.9600
C10 H10B 0.9600
C10 H10C 0.9600
C11 H11A 0.9600
C11 H11B 0.9600
C11 H11C 0.9600
C12 H12A 0.9600
C12 H12B 0.9600
C12 H12C 0.9600
C13 C14 1.380(4)
C13 H13 0.9300
C14 C15 1.376(4)
C14 H14 0.9300
C15 C16 1.384(4)
C15 H15 0.9300
C16 H16 0.9300
C17 H17A 0.9600
C17 H17B 0.9600
C17 H17C 0.9600
C18 H18A 0.9600
C18 H18B 0.9600
C18 H18C 0.9600
