#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/93/1519344.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_1519344
loop_
_publ_author_name
'Warriner, C. N.'
'Hursthouse, Michael B.'
'Gale, Phil A.'
'Coles, Simon J.'
_publ_section_title
;
 Tetramethyl biphenyl-3,5,3',5'-tetracarboxylate benzene solvate
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              132
_journal_year                    2001
_chemical_formula_sum            'C29 H27 O8'
_chemical_formula_weight         503.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 124.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.557(7)
_cell_length_b                   7.0816(14)
_cell_length_c                   22.498(4)
_cell_measurement_reflns_used    16139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      2.91
_cell_volume                     4910(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, Pearce 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1666
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18113
_diffrn_reflns_theta_full        23.61
_diffrn_reflns_theta_max         23.61
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0527
_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)+(0.0627P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                2251
_reflns_number_total             3642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-132.cif
_cod_data_source_block           01sot001
_cod_depositor_comments
;
Citation :
Warriner, C. N. and Hursthouse, Michael B. and Gale, Phil A. and 
Coles, Simon J. (2001) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/132)

More at:
http://ecrystals.chem.soton.ac.uk/132/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        4909.9(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519344
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'
'-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
C1 C 0.33850(13) 0.8414(5) 0.1315(2) 0.0424(9) Uani 1 1 d . . .
C2 C 0.34335(10) 0.9533(4) 0.23485(15) 0.0314(7) Uani 1 1 d . . .
C3 C 0.31925(9) 0.9927(4) 0.26761(14) 0.0268(7) Uani 1 1 d . . .
C4 C 0.34302(10) 1.0389(4) 0.34103(15) 0.0277(7) Uani 1 1 d . . .
C5 C 0.32153(9) 1.0802(4) 0.37270(14) 0.0267(7) Uani 1 1 d . . .
C6 C 0.34488(10) 1.1377(4) 0.45050(14) 0.0292(7) Uani 1 1 d . . .
C7 C 0.41302(13) 1.1704(6) 0.56249(16) 0.0443(9) Uani 1 1 d . . .
C8 C 0.27641(10) 1.0754(4) 0.33196(15) 0.0280(7) Uani 1 1 d . . .
C9 C 0.25190(9) 1.0276(4) 0.25802(14) 0.0265(7) Uani 1 1 d . . .
C10 C 0.27431(9) 0.9894(4) 0.22715(15) 0.0284(7) Uani 1 1 d . . .
C11 C 0.20367(9) 1.0244(4) 0.21519(14) 0.0271(7) Uani 1 1 d . . .
C12 C 0.18215(9) 0.9779(4) 0.24687(15) 0.0285(7) Uani 1 1 d . . .
C13 C 0.13682(9) 0.9779(4) 0.20660(14) 0.0285(7) Uani 1 1 d . . .
C14 C 0.11293(10) 0.9323(4) 0.23935(15) 0.0329(7) Uani 1 1 d . . .
C15 C 0.11867(13) 0.8514(6) 0.34632(19) 0.0466(9) Uani 1 1 d . . .
C16 C 0.11261(11) 1.0236(4) 0.13341(15) 0.0301(7) Uani 1 1 d . . .
C17 C 0.13372(9) 1.0696(4) 0.10097(14) 0.0284(7) Uani 1 1 d . . .
C18 C 0.10931(10) 1.1270(4) 0.02343(15) 0.0316(7) Uani 1 1 d . . .
C19 C 0.03967(12) 1.1579(6) -0.08656(17) 0.0462(9) Uani 1 1 d . . .
C20 C 0.17860(10) 1.0708(4) 0.14144(15) 0.0286(7) Uani 1 1 d . . .
C41 C 0.02442(13) 0.4903(8) 0.2332(2) 0.0680(14) Uani 1 1 d . . .
C42 C 0.02429(17) 0.2999(9) 0.2335(2) 0.0851(18) Uani 1 1 d . . .
C43 C 0.0000 0.2056(9) 0.2500 0.101(3) Uani 1 2 d S . .
H43 H 0.0000 0.0714 0.2500 0.122 Uiso 1 2 calc SR . .
C46 C 0.0000 0.5856(8) 0.2500 0.0647(19) Uani 1 2 d S . .
C47 C 0.02532(13) 0.4071(6) 0.06563(19) 0.0542(10) Uani 1 1 d . . .
C48 C -0.00793(13) 0.3137(5) 0.0049(2) 0.0559(10) Uani 1 1 d . . .
C49 C 0.03294(12) 0.5926(6) 0.0603(2) 0.0561(10) Uani 1 1 d . . .
C53 C 0.22795(12) 0.2878(5) 0.03085(17) 0.0451(9) Uani 1 1 d . . .
C54 C 0.22907(11) 0.1050(5) 0.00972(17) 0.0434(9) Uani 1 1 d . . .
C55 C 0.24901(11) 0.4311(5) 0.02140(17) 0.0435(8) Uani 1 1 d . . .
O1 O 0.31812(7) 0.8772(3) 0.16853(10) 0.0374(6) Uani 1 1 d . . .
O2 O 0.38157(7) 0.9838(3) 0.26444(11) 0.0467(6) Uani 1 1 d . . .
O3 O 0.32699(7) 1.1884(3) 0.47805(10) 0.0414(6) Uani 1 1 d . . .
O4 O 0.38786(7) 1.1263(3) 0.48526(10) 0.0375(6) Uani 1 1 d . . .
O5 O 0.07384(7) 0.9327(3) 0.20671(11) 0.0408(6) Uani 1 1 d . . .
O6 O 0.13971(7) 0.8915(3) 0.31015(10) 0.0392(6) Uani 1 1 d . . .
O7 O 0.12573(7) 1.1907(3) -0.00503(11) 0.0456(6) Uani 1 1 d . . .
O8 O 0.06665(7) 1.0959(3) -0.01136(10) 0.0388(6) Uani 1 1 d . . .
H1A H 0.3409(12) 0.958(5) 0.110(2) 0.072(12) Uiso 1 1 d . . .
H1B H 0.3187(12) 0.754(5) 0.092(2) 0.070(11) Uiso 1 1 d . . .
H1C H 0.3676(14) 0.785(5) 0.163(2) 0.078(13) Uiso 1 1 d . . .
H4 H 0.3741(9) 1.035(3) 0.3687(14) 0.025(7) Uiso 1 1 d . . .
H7A H 0.4026(13) 1.305(6) 0.570(2) 0.090(13) Uiso 1 1 d . . .
H7B H 0.4453(14) 1.175(5) 0.578(2) 0.075(12) Uiso 1 1 d . . .
H7C H 0.4067(11) 1.072(5) 0.5851(18) 0.060(11) Uiso 1 1 d . . .
H8 H 0.2611(9) 1.100(4) 0.3563(15) 0.034(8) Uiso 1 1 d . . .
H10 H 0.2582(10) 0.964(4) 0.1761(16) 0.042(8) Uiso 1 1 d . . .
H12 H 0.1979(8) 0.947(3) 0.2965(14) 0.021(7) Uiso 1 1 d . . .
H15A H 0.0976(13) 0.960(5) 0.338(2) 0.076(13) Uiso 1 1 d . . .
H15B H 0.1444(12) 0.827(5) 0.401(2) 0.067(11) Uiso 1 1 d . . .
H15C H 0.0996(12) 0.733(5) 0.3227(18) 0.066(11) Uiso 1 1 d . . .
H16 H 0.0832(10) 1.028(4) 0.1094(15) 0.031(8) Uiso 1 1 d . . .
H19A H 0.0389(14) 1.308(7) -0.085(2) 0.102(15) Uiso 1 1 d . . .
H19B H 0.0093(13) 1.114(5) -0.1077(19) 0.064(11) Uiso 1 1 d . . .
H19C H 0.0507(11) 1.107(5) -0.1126(18) 0.056(10) Uiso 1 1 d . . .
H20 H 0.1941(9) 1.102(3) 0.1193(14) 0.025(7) Uiso 1 1 d . . .
H41 H 0.0410(16) 0.552(6) 0.220(2) 0.109(17) Uiso 1 1 d . . .
H42 H 0.0403(17) 0.233(7) 0.216(3) 0.127(18) Uiso 1 1 d . . .
H46 H 0.0000 0.715(8) 0.2500 0.066(16) Uiso 1 2 d S . .
H47 H 0.0443(13) 0.337(5) 0.115(2) 0.074(11) Uiso 1 1 d . . .
H48 H -0.0135(13) 0.185(6) 0.012(2) 0.081(13) Uiso 1 1 d . . .
H49 H 0.0565(15) 0.659(6) 0.106(2) 0.102(15) Uiso 1 1 d . . .
H53 H 0.2108(10) 0.315(4) 0.0520(16) 0.048(9) Uiso 1 1 d . . .
H54 H 0.2150(11) 0.010(5) 0.0172(19) 0.062(11) Uiso 1 1 d . . .
H55 H 0.2478(11) 0.561(5) 0.0362(18) 0.059(10) Uiso 1 1 d . . .
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'
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
O2 C2 O1 123.1(3) . .
O2 C2 C3 124.2(3) . .
O1 C2 C3 112.6(3) . .
C10 C3 C4 119.7(3) . .
C10 C3 C2 122.0(2) . .
C4 C3 C2 118.2(3) . .
C5 C4 C3 119.6(3) . .
C4 C5 C8 120.4(3) . .
C4 C5 C6 122.4(3) . .
C8 C5 C6 117.1(3) . .
O3 C6 O4 124.2(3) . .
O3 C6 C5 123.9(3) . .
O4 C6 C5 111.9(3) . .
C5 C8 C9 120.8(3) . .
C10 C9 C8 117.6(3) . .
C10 C9 C11 122.3(2) . .
C8 C9 C11 120.1(3) . .
C3 C10 C9 121.8(3) . .
C12 C11 C20 118.0(3) . .
C12 C11 C9 121.4(2) . .
C20 C11 C9 120.6(3) . .
C11 C12 C13 121.2(3) . .
C16 C13 C12 119.8(3) . .
C16 C13 C14 117.8(3) . .
C12 C13 C14 122.4(3) . .
O5 C14 O6 123.2(3) . .
O5 C14 C13 124.5(3) . .
O6 C14 C13 112.3(3) . .
C17 C16 C13 119.6(3) . .
C20 C17 C16 120.2(3) . .
C20 C17 C18 118.1(3) . .
C16 C17 C18 121.7(3) . .
O7 C18 O8 123.8(3) . .
O7 C18 C17 124.5(3) . .
O8 C18 C17 111.7(3) . .
C17 C20 C11 121.3(3) . .
C42 C41 C46 119.4(5) . .
C43 C42 C41 120.3(5) . .
C42 C43 C42 120.4(6) 2 .
C41 C46 C41 120.3(6) 2 .
C49 C47 C48 119.3(3) . .
C49 C48 C47 120.2(4) 5_565 .
C47 C49 C48 120.5(4) . 5_565
C55 C53 C54 120.2(3) . .
C55 C54 C53 119.5(3) 7 .
C54 C55 C53 120.4(3) 7 .
C2 O1 C1 116.3(3) . .
C6 O4 C7 115.3(3) . .
C14 O6 C15 115.4(3) . .
C18 O8 C19 115.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.440(4) .
C2 O2 1.207(3) .
C2 O1 1.341(3) .
C2 C3 1.484(4) .
C3 C10 1.386(4) .
C3 C4 1.395(4) .
C4 C5 1.379(4) .
C5 C8 1.392(4) .
C5 C6 1.498(4) .
C6 O3 1.200(3) .
C6 O4 1.334(3) .
C7 O4 1.460(4) .
C8 C9 1.407(4) .
C9 C10 1.390(4) .
C9 C11 1.488(4) .
C11 C12 1.389(4) .
C11 C20 1.401(4) .
C12 C13 1.399(4) .
C13 C16 1.390(4) .
C13 C14 1.486(4) .
C14 O5 1.209(3) .
C14 O6 1.342(3) .
C15 O6 1.450(4) .
C16 C17 1.389(4) .
C17 C20 1.384(4) .
C17 C18 1.490(4) .
C18 O7 1.202(3) .
C18 O8 1.340(4) .
C19 O8 1.457(4) .
C41 C42 1.348(7) .
C41 C46 1.356(5) .
C42 C43 1.342(7) .
C43 C42 1.342(7) 2
C46 C41 1.356(5) 2
C47 C49 1.364(5) .
C47 C48 1.383(5) .
C48 C49 1.378(5) 5_565
C49 C48 1.378(5) 5_565
C53 C55 1.376(5) .
C53 C54 1.388(5) .
C54 C55 1.375(5) 7
C55 C54 1.375(5) 7
