#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000321.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_4000321
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034301u
_journal_year                    2003
_chemical_formula_sum            'C20 H27 Br3.5 Cu1.5 N2 O2.5'
_chemical_formula_weight         710.43
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.905(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.931(3)
_cell_length_b                   14.611(2)
_cell_length_c                   9.5135(15)
_cell_measurement_temperature    296(2)
_cell_volume                     2384.6(6)
_diffrn_ambient_temperature      296(2)
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.1848
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11453
_diffrn_reflns_theta_max         33.45
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    7.236
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.503
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         6394
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.503
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                2129
_reflns_number_total             6394
_reflns_threshold_expression     >2sigma(I)
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C20 H27 Br3.50 Cu1.50 N2 O2.50'
_cod_database_code               4000321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Br4 Br 0.45150(5) 0.36022(7) 0.27288(11) 0.0429(3) Uani 1 1 d . . .
Br3 Br 0.5000 0.15997(10) 0.0000 0.0422(4) Uani 1 2 d S . .
Br2 Br 0.66015(5) 0.34785(7) 0.16824(11) 0.0431(2) Uani 1 1 d . . .
Br1 Br 0.60432(6) 0.17084(8) 0.44614(12) 0.0606(4) Uani 1 1 d . . .
Cu2 Cu 0.55174(6) 0.26338(11) 0.21484(14) 0.0540(4) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.25662(17) 0.5000 0.0643(6) Uani 1 2 d S . .
N2 N 0.6938(4) 0.1734(6) -0.0414(8) 0.0429(19) Uani 1 1 d . . .
H2C H 0.6543 0.2005 -0.0146 0.051 Uiso 1 1 calc R . .
C20 C 0.8899(5) 0.0619(10) 0.5490(11) 0.056(3) Uani 1 1 d . . .
C19 C 0.8060(5) 0.0740(7) 0.0419(10) 0.047(2) Uani 1 1 d . . .
H19A H 0.7901 0.0111 0.0492 0.056 Uiso 1 1 calc R . .
H19B H 0.8592 0.0810 0.1039 0.056 Uiso 1 1 calc R . .
C18 C 0.8350(5) 0.1096(7) 0.4382(10) 0.042(2) Uani 1 1 d . . .
O1 O 0.6577(4) 0.0344(5) 0.1422(8) 0.055(2) Uani 1 1 d . . .
H1A H 0.6379 0.0155 0.2040 0.083 Uiso 1 1 calc R . .
C17 C 0.7149(5) 0.1008(7) 0.2064(10) 0.039(2) Uani 1 1 d . . .
H17A H 0.6901 0.1516 0.2431 0.047 Uiso 1 1 calc R . .
C16 C 0.7741(6) -0.0343(9) 0.3542(11) 0.051(3) Uani 1 1 d . . .
H16A H 0.7347 -0.0687 0.2911 0.061 Uiso 1 1 calc R . .
N1 N 0.8845(6) -0.0330(9) 0.5552(10) 0.068(3) Uani 1 1 d . . .
H1B H 0.9188 -0.0624 0.6219 0.081 Uiso 1 1 calc R . .
C15 C 0.7328(5) 0.2444(8) -0.1138(11) 0.053(3) Uani 1 1 d . . .
H15A H 0.7453 0.2988 -0.0532 0.064 Uiso 1 1 calc R . .
H15B H 0.6983 0.2615 -0.2091 0.064 Uiso 1 1 calc R . .
C14 C 0.7749(5) 0.0564(7) 0.3351(10) 0.039(2) Uani 1 1 d . . .
C13 C 0.7254(6) 0.0648(8) -0.2107(11) 0.065(3) Uani 1 1 d . . .
H13A H 0.7238 -0.0015 -0.2129 0.078 Uiso 1 1 calc R . .
H13B H 0.7181 0.0865 -0.3101 0.078 Uiso 1 1 calc R . .
C12 C 0.7532(4) 0.1378(6) 0.0933(8) 0.036(2) Uani 1 1 d . . .
H12A H 0.7851 0.1902 0.1392 0.043 Uiso 1 1 calc R . .
C11 C 0.8295(7) -0.0781(8) 0.4638(14) 0.060(3) Uani 1 1 d . . .
H11A H 0.8273 -0.1414 0.4724 0.072 Uiso 1 1 calc R . .
O2 O 0.9187(7) 0.3352(13) 0.5575(12) 0.139(5) Uani 1 1 d . . .
C10 C 0.9570(7) 0.1948(14) 0.6513(13) 0.094(5) Uani 1 1 d . . .
H10A H 0.9967 0.2242 0.7221 0.113 Uiso 1 1 calc R . .
C9 C 0.8018(6) 0.0957(8) -0.1158(10) 0.056(3) Uani 1 1 d . . .
H9A H 0.8439 0.0644 -0.1431 0.067 Uiso 1 1 calc R . .
C8 C 0.8390(6) 0.2060(8) 0.4340(13) 0.061(3) Uani 1 1 d . . .
H8A H 0.8026 0.2407 0.3651 0.073 Uiso 1 1 calc R . .
C7 C 0.8995(8) 0.2447(11) 0.5371(15) 0.079(4) Uani 1 1 d . . .
C6 C 0.6604(6) 0.1005(9) -0.1547(11) 0.065(3) Uani 1 1 d . . .
H6A H 0.6192 0.1261 -0.2351 0.078 Uiso 1 1 calc R . .
H6B H 0.6386 0.0512 -0.1109 0.078 Uiso 1 1 calc R . .
C5 C 0.9488(7) 0.1043(12) 0.6472(14) 0.077(4) Uani 1 1 d . . .
H5A H 0.9852 0.0690 0.7151 0.093 Uiso 1 1 calc R . .
C4 C 0.8757(9) 0.3814(14) 0.469(2) 0.132(8) Uani 1 1 d . . .
H4A H 0.8909 0.4444 0.4861 0.197 Uiso 1 1 calc R . .
H4B H 0.8237 0.3738 0.4758 0.197 Uiso 1 1 calc R . .
H4C H 0.8773 0.3637 0.3727 0.197 Uiso 1 1 calc R . .
O1W O 1.0000 0.0135(6) 1.0000 0.036(2) Uani 1 2 d S . .
C3 C 0.8088(6) 0.2000(8) -0.1314(11) 0.057(3) Uani 1 1 d . . .
H3A H 0.8087 0.2113 -0.2331 0.068 Uiso 1 1 calc R . .
C2 C 0.8959(10) 0.3166(12) 0.0216(19) 0.121(6) Uani 1 1 d . . .
H2A H 0.8556 0.3589 0.0061 0.145 Uiso 1 1 calc R . .
H2B H 0.9457 0.3321 0.0796 0.145 Uiso 1 1 calc R . .
C1 C 0.8833(7) 0.2389(11) -0.0356(14) 0.076(4) Uani 1 1 d . . .
H1C H 0.9261 0.2000 -0.0156 0.091 Uiso 1 1 calc R . .
