#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000295.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_4000295
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0340532
_journal_year                    2003
_chemical_formula_sum            'C20 H20.6 N2 O6.3'
_chemical_formula_weight         389.78
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5798(10)
_cell_length_b                   16.699(2)
_cell_length_c                   17.630(3)
_cell_measurement_reflns_used    2422
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.31
_cell_volume                     1937.2(5)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8922
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.9821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            light
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(17)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3040
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0468
_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)+(0.0476P)²+0.2790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2052
_reflns_number_total             3040
_reflns_threshold_expression     >2sigma(I)
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_original_formula_sum        'C20 H20.60 N2 O6.30'
_cod_database_code               4000295
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'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8992(5) 0.31917(19) 0.38213(18) 0.0190(8) Uani 1 1 d . . .
N2 N 0.8815(5) 0.3050(2) 0.45682(19) 0.0198(7) Uani 1 1 d . . .
O1 O 0.9527(4) 0.19198(15) 0.17877(16) 0.0262(7) Uani 1 1 d . . .
O2 O 0.9560(5) 0.31261(16) 0.12224(16) 0.0281(7) Uani 1 1 d . . .
O3 O 1.1291(5) 0.46976(15) 0.19907(16) 0.0314(7) Uani 1 1 d . . .
O4 O 0.7891(5) 0.48427(15) 0.18983(17) 0.0308(7) Uani 1 1 d . . .
O5 O 0.9432(4) 0.53103(14) 0.35010(15) 0.0252(7) Uani 1 1 d . . .
O6 O 0.8379(4) 0.47376(16) 0.46042(16) 0.0294(7) Uani 1 1 d . . .
C1 C 0.8745(6) 0.2270(2) 0.4753(2) 0.0204(10) Uani 1 1 d . . .
C2 C 0.8542(7) 0.2102(3) 0.5549(3) 0.0303(11) Uani 1 1 d . . .
H2 H 0.8511 0.2522 0.5912 0.036 Uiso 1 1 calc R . .
C3 C 0.8396(7) 0.1323(3) 0.5769(3) 0.0320(12) Uani 1 1 d . . .
H3 H 0.8269 0.1202 0.6293 0.038 Uiso 1 1 calc R . .
C4 C 0.8428(7) 0.0686(3) 0.5234(3) 0.0335(12) Uani 1 1 d . . .
H4 H 0.8277 0.0152 0.5410 0.040 Uiso 1 1 calc R . .
C5 C 0.8664(6) 0.0816(2) 0.4489(3) 0.0291(11) Uani 1 1 d . . .
H5 H 0.8721 0.0379 0.4144 0.035 Uiso 1 1 calc R . .
C6 C 0.8833(6) 0.1632(2) 0.4216(3) 0.0223(10) Uani 1 1 d . . .
C7 C 0.9060(6) 0.1814(2) 0.3457(3) 0.0233(10) Uani 1 1 d . . .
H7 H 0.9158 0.1401 0.3088 0.028 Uiso 1 1 calc R . .
C8 C 0.9142(6) 0.2618(2) 0.3243(2) 0.0195(9) Uani 1 1 d . . .
C9 C 0.9328(6) 0.3039(2) 0.2553(2) 0.0190(9) Uani 1 1 d . . .
C10 C 0.9499(6) 0.2724(2) 0.1790(3) 0.0217(9) Uani 1 1 d . . .
C11 C 0.9598(7) 0.1540(2) 0.1040(2) 0.0299(11) Uani 1 1 d . . .
H11A H 1.0737 0.1761 0.0749 0.045 Uiso 1 1 calc R . .
H11B H 0.8323 0.1644 0.0770 0.045 Uiso 1 1 calc R . .
H11C H 0.9782 0.0961 0.1101 0.045 Uiso 1 1 calc R . .
C12 C 0.9299(6) 0.3857(2) 0.2728(2) 0.0203(10) Uani 1 1 d . . .
C13 C 0.9362(7) 0.4515(2) 0.2159(2) 0.0223(10) Uani 1 1 d . . .
C14 C 1.1533(9) 0.5307(3) 0.1401(3) 0.0474(15) Uani 1 1 d . . .
H14A H 1.0835 0.5799 0.1555 0.071 Uiso 1 1 calc R . .
H14B H 1.0945 0.5111 0.0925 0.071 Uiso 1 1 calc R . .
H14C H 1.2982 0.5419 0.1326 0.071 Uiso 1 1 calc R . .
C15 C 0.9074(6) 0.3957(2) 0.3508(2) 0.0197(10) Uani 1 1 d . . .
C16 C 0.8920(6) 0.4694(2) 0.3953(2) 0.0229(10) Uani 1 1 d . . .
C17 C 0.9163(8) 0.6147(2) 0.3777(3) 0.0358(12) Uani 1 1 d . . .
C18 C 0.9748(9) 0.6626(2) 0.3074(3) 0.0513(15) Uani 1 1 d . . .
H18A H 0.8786 0.6511 0.2664 0.077 Uiso 1 1 calc R . .
H18B H 1.1123 0.6477 0.2914 0.077 Uiso 1 1 calc R . .
H18C H 0.9711 0.7199 0.3192 0.077 Uiso 1 1 calc R . .
C19 C 1.0622(9) 0.6302(3) 0.4427(3) 0.0567(17) Uani 1 1 d . . .
H19A H 1.2008 0.6170 0.4267 0.085 Uiso 1 1 calc R . .
H19B H 1.0243 0.5968 0.4862 0.085 Uiso 1 1 calc R . .
H19C H 1.0555 0.6868 0.4572 0.085 Uiso 1 1 calc R . .
C20 C 0.6950(9) 0.6279(3) 0.3982(3) 0.0573(17) Uani 1 1 d . . .
H20A H 0.6601 0.5950 0.4424 0.086 Uiso 1 1 calc R . .
H20B H 0.6089 0.6126 0.3552 0.086 Uiso 1 1 calc R . .
H20C H 0.6731 0.6845 0.4102 0.086 Uiso 1 1 calc R . .
O1W O 0.448(2) 0.5163(8) 0.2881(7) 0.061(4) Uani 0.30 1 d P . .
