#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000213.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_4000213
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020640w
_journal_year                    2002
_chemical_formula_sum            'C14 H14 Cu I N2 O2'
_chemical_formula_weight         432.71
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3740(10)
_cell_length_b                   4.251(4)
_cell_length_c                   15.0810(10)
_cell_measurement_temperature    193(2)
_cell_volume                     759.9(7)
_diffrn_ambient_temperature      193(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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7974
_diffrn_reflns_theta_max         30.22
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.470
_exptl_absorpt_correction_T_max  0.7229
_exptl_absorpt_correction_T_min  0.4898
_exptl_absorpt_correction_type   ?
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.081(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0163P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                2851
_reflns_number_total             4011
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4000213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 0.723861(9) 0.49310(5) 1.041398(8) 0.02771(5) Uani 1 1 d . . .
Cu Cu 0.72479(3) 0.99149(10) 0.93932(2) 0.02928(9) Uani 1 1 d . . .
N1 N 0.8611(2) 1.0286(7) 0.88512(19) 0.0278(6) Uani 1 1 d . . .
C11 C 0.8558(3) 0.9013(8) 0.8024(3) 0.0309(9) Uani 1 1 d . . .
H11 H 0.7966 0.7572 0.7760 0.037 Uiso 1 1 calc R . .
C12 C 0.9323(3) 0.9697(8) 0.7538(2) 0.0305(7) Uani 1 1 d . . .
H12 H 0.9238 0.8798 0.6945 0.037 Uiso 1 1 calc R . .
C13 C 1.0216(3) 1.1709(8) 0.7926(2) 0.0268(7) Uani 1 1 d . . .
C14 C 1.0314(3) 1.2911(9) 0.8804(2) 0.0306(8) Uani 1 1 d . . .
H14 H 1.0932 1.4221 0.9106 0.037 Uiso 1 1 calc R . .
C15 C 0.9490(3) 1.2159(8) 0.9232(2) 0.0304(7) Uani 1 1 d . . .
H15 H 0.9556 1.3022 0.9826 0.036 Uiso 1 1 calc R . .
C16 C 1.1050(3) 1.2714(8) 0.7420(2) 0.0343(8) Uani 1 1 d . . .
C17 C 1.0897(4) 1.1534(10) 0.6457(3) 0.0465(11) Uani 1 1 d . . .
H171 H 1.1494 1.2390 0.6219 0.056 Uiso 1 1 calc R . .
H172 H 1.0160 1.2208 0.6059 0.056 Uiso 1 1 calc R . .
H173 H 1.0937 0.9231 0.6464 0.056 Uiso 1 1 calc R . .
O1 O 1.1806(2) 1.4514(7) 0.77904(18) 0.0531(8) Uani 1 1 d . . .
N2 N 0.5882(2) 0.9703(7) 0.81992(18) 0.0273(6) Uani 1 1 d . . .
C21 C 0.5941(3) 1.1054(9) 0.7423(3) 0.0323(9) Uani 1 1 d . . .
H21 H 0.6544 1.2479 0.7460 0.039 Uiso 1 1 calc R . .
C22 C 0.5190(3) 1.0534(7) 0.6568(2) 0.0301(8) Uani 1 1 d . . .
H22 H 0.5296 1.1484 0.6029 0.036 Uiso 1 1 calc R . .
C23 C 0.4269(3) 0.8583(8) 0.6511(2) 0.0286(7) Uani 1 1 d . . .
C24 C 0.4153(3) 0.7294(9) 0.7322(2) 0.0307(8) Uani 1 1 d . . .
H24 H 0.3514 0.6047 0.7316 0.037 Uiso 1 1 calc R . .
C25 C 0.4989(3) 0.7857(9) 0.8146(2) 0.0306(8) Uani 1 1 d . . .
H25 H 0.4924 0.6887 0.8696 0.037 Uiso 1 1 calc R . .
C26 C 0.3434(3) 0.7701(9) 0.5598(2) 0.0370(8) Uani 1 1 d . . .
C27 C 0.3633(4) 0.8937(10) 0.4721(3) 0.0538(12) Uani 1 1 d . . .
H271 H 0.3028 0.8207 0.4187 0.065 Uiso 1 1 calc R . .
H272 H 0.4360 0.8166 0.4673 0.065 Uiso 1 1 calc R . .
H273 H 0.3639 1.1242 0.4735 0.065 Uiso 1 1 calc R . .
O2 O 0.2656(2) 0.5970(7) 0.55843(18) 0.0591(9) Uani 1 1 d . . .
