#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000004.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_1000004
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H30 Cu I P2'
_chemical_formula_weight         630.91
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           ?
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.442(5)
_cell_angle_beta                 96.291(5)
_cell_angle_gamma                95.560(5)
_cell_formula_units_Z            2
_cell_length_a                   9.899(5)
_cell_length_b                   11.729(5)
_cell_length_c                   12.259(5)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1364.9(11)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ?
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4319
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.063
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             632
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0469
_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/[\s^2^(Fo^2^)+(0.1038P)^2^+0.5590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                4039
_reflns_number_total             4319
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               1000004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cu Cu 0.45979(5) 0.36869(4) 0.37830(4) 0.03768(18) Uani 1 1 d . . .
I I 0.59748(3) 0.401507(19) 0.59219(2) 0.03931(16) Uani 1 1 d . . .
P1 P 0.25033(11) 0.26261(8) 0.34169(9) 0.0350(3) Uani 1 1 d . . .
P2 P 0.61789(11) 0.31869(8) 0.26291(9) 0.0346(3) Uani 1 1 d . . .
C1 C 0.1306(5) 0.3224(4) 0.4381(4) 0.0457(10) Uani 1 1 d . . .
H1A H 0.1436 0.4080 0.4537 0.055 Uiso 1 1 calc R . .
H1B H 0.0375 0.2950 0.4014 0.055 Uiso 1 1 calc R . .
C2 C 0.1502(7) 0.2857(5) 0.5496(4) 0.0614(14) Uani 1 1 d . . .
H2A H 0.2461 0.2773 0.5673 0.074 Uiso 1 1 calc R . .
H2B H 0.0979 0.2088 0.5396 0.074 Uiso 1 1 calc R . .
C3 C 0.8932(5) 0.6277(4) 0.3485(4) 0.0522(12) Uani 1 1 d . . .
H3A H 0.9249 0.6726 0.2969 0.063 Uiso 1 1 calc R . .
H3B H 0.9700 0.5917 0.3758 0.063 Uiso 1 1 calc R . .
C4 C 0.7807(6) 0.5293(4) 0.2824(6) 0.0672(16) Uani 1 1 d . . .
H4A H 0.6924 0.5552 0.2957 0.081 Uiso 1 1 calc R . .
H4B H 0.7865 0.5185 0.2022 0.081 Uiso 1 1 calc R . .
C5 C 0.7856(4) 0.4111(3) 0.3112(4) 0.0408(9) Uani 1 1 d . . .
H5A H 0.8083 0.4230 0.3924 0.049 Uiso 1 1 calc R . .
H5B H 0.8561 0.3711 0.2749 0.049 Uiso 1 1 calc R . .
C111 C 0.2344(5) 0.1059(3) 0.3378(4) 0.0403(10) Uani 1 1 d . . .
C112 C 0.3504(5) 0.0526(4) 0.3598(5) 0.0513(12) Uani 1 1 d . . .
H112 H 0.4363 0.0973 0.3755 0.062 Uiso 1 1 calc R . .
C113 C 0.3393(6) -0.0674(5) 0.3587(5) 0.0640(15) Uani 1 1 d . . .
H113 H 0.4170 -0.1030 0.3732 0.077 Uiso 1 1 calc R . .
C114 C 0.2122(6) -0.1313(4) 0.3358(4) 0.0579(14) Uani 1 1 d . . .
H114 H 0.2039 -0.2115 0.3338 0.069 Uiso 1 1 calc R . .
C115 C 0.0973(6) -0.0799(4) 0.3160(4) 0.0544(13) Uani 1 1 d . . .
H115 H 0.0117 -0.1247 0.3025 0.065 Uiso 1 1 calc R . .
C116 C 0.1074(5) 0.0384(4) 0.3160(4) 0.0496(11) Uani 1 1 d . . .
H116 H 0.0287 0.0728 0.3012 0.060 Uiso 1 1 calc R . .
C121 C 0.1605(5) 0.2642(4) 0.2020(4) 0.0423(10) Uani 1 1 d . . .
C122 C 0.1443(7) 0.1686(5) 0.1068(5) 0.0648(15) Uani 1 1 d . . .
H122 H 0.1749 0.0979 0.1144 0.078 Uiso 1 1 calc R . .
C123 C 0.0836(8) 0.1762(7) 0.0011(5) 0.082(2) Uani 1 1 d . . .
H123 H 0.0713 0.1106 -0.0603 0.098 Uiso 1 1 calc R . .
C124 C 0.0422(7) 0.2812(7) -0.0119(5) 0.082(2) Uani 1 1 d . . .
H124 H 0.0032 0.2874 -0.0825 0.099 Uiso 1 1 calc R . .
C125 C 0.0587(7) 0.3784(7) 0.0811(5) 0.0761(17) Uani 1 1 d . . .
H125 H 0.0301 0.4494 0.0723 0.091 Uiso 1 1 calc R . .
C126 C 0.1175(5) 0.3702(5) 0.1866(4) 0.0540(12) Uani 1 1 d . . .
H126 H 0.1284 0.4359 0.2478 0.065 Uiso 1 1 calc R . .
C211 C 0.6606(5) 0.1694(4) 0.2559(4) 0.0406(10) Uani 1 1 d . . .
C212 C 0.7280(5) 0.1443(4) 0.3525(4) 0.0461(10) Uani 1 1 d . . .
H212 H 0.7583 0.2051 0.4168 0.055 Uiso 1 1 calc R . .
C213 C 0.7501(5) 0.0290(4) 0.3529(5) 0.0538(12) Uani 1 1 d . . .
H213 H 0.7948 0.0128 0.4173 0.065 Uiso 1 1 calc R . .
C214 C 0.7053(6) -0.0615(4) 0.2573(5) 0.0621(14) Uani 1 1 d . . .
H214 H 0.7214 -0.1382 0.2580 0.074 Uiso 1 1 calc R . .
C215 C 0.6366(7) -0.0402(4) 0.1600(6) 0.0749(18) Uani 1 1 d . . .
H215 H 0.6073 -0.1014 0.0958 0.090 Uiso 1 1 calc R . .
C216 C 0.6131(6) 0.0747(4) 0.1613(5) 0.0613(14) Uani 1 1 d . . .
H216 H 0.5644 0.0896 0.0979 0.074 Uiso 1 1 calc R . .
C221 C 0.5787(5) 0.3204(3) 0.1136(3) 0.0387(10) Uani 1 1 d . . .
C222 C 0.4558(5) 0.3528(4) 0.0746(4) 0.0456(11) Uani 1 1 d . . .
H222 H 0.3917 0.3706 0.1240 0.055 Uiso 1 1 calc R . .
C223 C 0.4258(6) 0.3593(4) -0.0379(4) 0.0577(13) Uani 1 1 d . . .
H223 H 0.3415 0.3799 -0.0628 0.069 Uiso 1 1 calc R . .
C224 C 0.5184(7) 0.3357(5) -0.1103(4) 0.0662(16) Uani 1 1 d . . .
H224 H 0.4990 0.3405 -0.1850 0.079 Uiso 1 1 calc R . .
C225 C 0.6427(7) 0.3044(5) -0.0719(5) 0.0688(16) Uani 1 1 d . . .
H225 H 0.7070 0.2891 -0.1216 0.083 Uiso 1 1 calc R . .
C226 C 0.6743(6) 0.2950(5) 0.0378(4) 0.0573(13) Uani 1 1 d . . .
H226 H 0.7579 0.2721 0.0612 0.069 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0422(4) 0.0266(3) 0.0447(3) 0.0082(2) 0.0095(2) 0.0040(2)
I 0.0550(3) 0.0241(2) 0.0421(2) 0.01200(13) 0.00604(15) 0.01226(14)
P1 0.0399(6) 0.0227(5) 0.0433(6) 0.0097(4) 0.0067(5) 0.0037(4)
P2 0.0422(7) 0.0222(5) 0.0410(5) 0.0088(4) 0.0091(5) 0.0053(4)
C1 0.053(3) 0.037(2) 0.055(2) 0.0180(19) 0.015(2) 0.0143(19)
C2 0.095(4) 0.043(3) 0.057(3) 0.020(2) 0.029(3) 0.023(3)
C3 0.063(3) 0.032(2) 0.060(3) 0.0066(19) 0.024(2) -0.006(2)
C4 0.074(4) 0.033(2) 0.092(4) 0.024(3) -0.008(3) -0.006(2)
C5 0.048(3) 0.0259(19) 0.050(2) 0.0105(17) 0.0094(19) 0.0040(17)
C111 0.049(3) 0.0217(18) 0.053(2) 0.0122(16) 0.011(2) 0.0042(17)
C112 0.053(3) 0.036(2) 0.071(3) 0.019(2) 0.018(2) 0.012(2)
C113 0.078(4) 0.040(3) 0.088(4) 0.031(3) 0.027(3) 0.026(3)
C114 0.089(4) 0.027(2) 0.062(3) 0.013(2) 0.021(3) 0.009(2)
C115 0.069(3) 0.029(2) 0.063(3) 0.013(2) 0.008(2) -0.009(2)
C116 0.052(3) 0.028(2) 0.070(3) 0.017(2) 0.009(2) 0.0023(19)
C121 0.041(2) 0.039(2) 0.048(2) 0.0162(18) 0.0061(19) -0.0012(18)
C122 0.082(4) 0.054(3) 0.054(3) 0.010(2) 0.004(3) -0.003(3)
C123 0.104(5) 0.085(5) 0.047(3) 0.008(3) 0.007(3) -0.010(4)
C124 0.084(5) 0.111(6) 0.058(3) 0.042(4) -0.003(3) 0.001(4)
C125 0.077(4) 0.096(5) 0.071(4) 0.045(4) 0.008(3) 0.028(4)
C126 0.055(3) 0.055(3) 0.057(3) 0.023(2) 0.008(2) 0.013(2)
C211 0.045(3) 0.025(2) 0.055(3) 0.0116(18) 0.014(2) 0.0093(17)
C212 0.058(3) 0.033(2) 0.052(2) 0.0130(18) 0.013(2) 0.0138(19)
C213 0.058(3) 0.040(2) 0.070(3) 0.022(2) 0.009(2) 0.015(2)
C214 0.081(4) 0.028(2) 0.080(4) 0.013(2) 0.016(3) 0.016(2)
C215 0.112(5) 0.026(2) 0.077(4) 0.002(2) -0.005(3) 0.007(3)
C216 0.086(4) 0.026(2) 0.067(3) 0.009(2) -0.003(3) 0.004(2)
C221 0.055(3) 0.0237(19) 0.039(2) 0.0080(15) 0.0107(19) 0.0043(17)
C222 0.061(3) 0.028(2) 0.051(2) 0.0152(18) 0.010(2) 0.005(2)
C223 0.080(4) 0.041(3) 0.053(3) 0.020(2) -0.001(3) 0.005(2)
C224 0.109(5) 0.045(3) 0.043(3) 0.016(2) 0.008(3) -0.011(3)
C225 0.087(4) 0.066(3) 0.052(3) 0.009(3) 0.029(3) -0.004(3)
C226 0.063(3) 0.056(3) 0.055(3) 0.010(2) 0.020(2) 0.010(2)
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'