#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:31:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179583 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/48/4504859.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_4504859
loop_
_publ_author_name
'Liu, Xi'
Guo,
'Liu, Bin'
'Chen, Wen-Tong'
'Huang, Jin-Shun'
_publ_section_title
;
 A Novel 2-D Honeycomb-like Lithium Coordination Polymer Containing
 42-Membered Rings
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              841
_journal_paper_doi               10.1021/cg049570r
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C78 H72 Br2 Li2 O6 P6'
_chemical_formula_weight         1464.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   13.7913(13)
_cell_length_b                   13.7913(13)
_cell_length_c                   11.728(2)
_cell_measurement_reflns_used    2833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.4124
_cell_volume                     1931.8(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14157
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            'light Yellow'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0554
_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)+(0.0668P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                1534
_reflns_number_total             2268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049570rsi20041220_122716.cif
_cod_data_source_block           147
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1931.9(4)
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               4504859
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Li1 Li 0.6667 0.3333 0.1249(4) 0.0326(12) Uani 1 3 d S
Br1 Br 0.6667 0.3333 -0.09226(3) 0.04476(9) Uani 1 3 d S
P1 P 0.51830(3) 0.46018(3) 0.17808(3) 0.02813(12) Uani 1 1 d .
O1 O 0.59851(7) 0.41834(8) 0.17469(9) 0.0373(3) Uani 1 1 d .
C1 C 0.37562(12) 0.34679(11) 0.18711(13) 0.0346(5) Uani 1 1 d .
C2 C 0.35650(15) 0.24044(15) 0.1868(2) 0.0719(8) Uani 1 1 d .
H2A H 0.4162 0.2270 0.1867 0.086 Uiso 1 1 calc R
C3 C 0.24918(19) 0.15333(18) 0.1866(3) 0.1289(15) Uani 1 1 d U
H3A H 0.2361 0.0803 0.1883 0.155 Uiso 1 1 calc R
C4 C 0.16032(19) 0.17154(19) 0.1839(3) 0.1330(14) Uani 1 1 d U
H4A H 0.0875 0.1115 0.1802 0.160 Uiso 1 1 calc R
C5 C 0.17964(16) 0.27777(17) 0.1867(3) 0.1003(11) Uani 1 1 d U
H5A H 0.1198 0.2910 0.1889 0.120 Uiso 1 1 calc R
C6 C 0.28601(13) 0.36484(15) 0.18646(17) 0.0599(7) Uani 1 1 d .
H6A H 0.2987 0.4377 0.1858 0.072 Uiso 1 1 calc R
C7 C 0.54768(11) 0.55318(11) 0.29719(12) 0.0300(5) Uani 1 1 d .
C8 C 0.49656(12) 0.61696(12) 0.31122(13) 0.0389(5) Uani 1 1 d .
H8A H 0.4467 0.6145 0.2564 0.047 Uiso 1 1 calc R
C9 C 0.51913(14) 0.68396(13) 0.40587(14) 0.0503(6) Uani 1 1 d .
H9A H 0.4835 0.7256 0.4155 0.060 Uiso 1 1 calc R
C10 C 0.59497(15) 0.68933(14) 0.48674(15) 0.0558(7) Uani 1 1 d .
H10A H 0.6112 0.7354 0.5501 0.067 Uiso 1 1 calc R
C11 C 0.64524(14) 0.62761(14) 0.47339(14) 0.0514(6) Uani 1 1 d .
H11A H 0.6957 0.6313 0.5282 0.062 Uiso 1 1 calc R
C12 C 0.62294(12) 0.55913(13) 0.37967(14) 0.0459(6) Uani 1 1 d .
H12A H 0.6582 0.5170 0.3717 0.055 Uiso 1 1 calc R
C13 C 0.52023(12) 0.53669(11) 0.05307(11) 0.0317(5) Uani 1 1 d .
H13A H 0.4729 0.5692 0.0660 0.038 Uiso 1 1 calc R
H13B H 0.5960 0.5975 0.0403 0.038 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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Li1 O1 111.22(12) 3_665 2_655
O1 Li1 O1 111.22(12) 3_665 .
O1 Li1 O1 111.22(12) 2_655 .
O1 Li1 Br1 107.67(13) 3_665 .
O1 Li1 Br1 107.67(13) 2_655 .
O1 Li1 Br1 107.67(13) . .
O1 P1 C13 114.30(7) . .
O1 P1 C7 110.63(7) . .
C13 P1 C7 106.41(7) . .
O1 P1 C1 111.54(7) . .
C13 P1 C1 104.26(7) . .
C7 P1 C1 109.36(7) . .
P1 O1 Li1 158.85(11) . .
C2 C1 C6 119.30(14) . .
C2 C1 P1 118.44(14) . .
C6 C1 P1 122.11(12) . .
C1 C2 C3 119.5(2) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
C2 C3 C4 121.1(2) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C5 C4 C3 119.26(19) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
C4 C5 C6 120.0(2) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C1 120.8(2) . .
C5 C6 H6A 119.6 . .
C1 C6 H6A 119.6 . .
C8 C7 C12 118.80(14) . .
C8 C7 P1 122.68(11) . .
C12 C7 P1 118.50(14) . .
C9 C8 C7 120.40(16) . .
C9 C8 H8A 119.8 . .
C7 C8 H8A 119.8 . .
C8 C9 C10 119.9(2) . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C11 C10 C9 119.93(17) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 121.02(17) . .
C10 C11 H11A 119.5 . .
C12 C11 H11A 119.5 . .
C11 C12 C7 119.92(19) . .
C11 C12 H12A 120.0 . .
C7 C12 H12A 120.0 . .
C13 C13 P1 112.54(14) 4_665 .
C13 C13 H13A 109.1 4_665 .
P1 C13 H13A 109.1 . .
C13 C13 H13B 109.1 4_665 .
P1 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O1 1.9237(18) 3_665
Li1 O1 1.9237(18) 2_655
Li1 O1 1.9237(18) .
Li1 Br1 2.547(4) .
P1 O1 1.4821(13) .
P1 C13 1.7987(15) .
P1 C7 1.8003(15) .
P1 C1 1.8032(13) .
C1 C2 1.354(3) .
C1 C6 1.377(3) .
C2 C3 1.362(2) .
C2 H2A 0.9300 .
C3 C4 1.369(4) .
C3 H3A 0.9300 .
C4 C5 1.352(4) .
C4 H4A 0.9300 .
C5 C6 1.354(2) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.385(3) .
C7 C12 1.391(2) .
C8 C9 1.377(2) .
C8 H8A 0.9300 .
C9 C10 1.386(3) .
C9 H9A 0.9300 .
C10 C11 1.349(3) .
C10 H10A 0.9300 .
C11 C12 1.380(2) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C13 1.523(3) 4_665
C13 H13A 0.9700 .
C13 H13B 0.9700 .
