#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:35:06 +0100 (vie 25 de mar de 2016) $
#$Revision: 180086 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/32/7053264.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_7053264
loop_
_publ_author_name
'Thakuria, Ranjit'
'Sarma, Bipul'
'Nangia, Ashwini'
_publ_section_title
;
 Supramolecular networks of a H-shaped aromatic phenol host
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              623
_journal_paper_doi               10.1039/b9nj00234k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C36 H34 O4, 2(C H3 N O2)'
_chemical_formula_sum            'C38 H40 N2 O8'
_chemical_formula_weight         652.72
_chemical_name_common
;1,4-di(bis(4'-hydroxy 3'-methylphenyl)methyl)benzene
nitromethane solvate
;
_chemical_name_systematic
;
1,4-di[bis(4'-hydroxy 3'-methylphenyl)methyl]benzene nitromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                91.144(2)
_cell_angle_beta                 96.446(2)
_cell_angle_gamma                91.410(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5173(5)
_cell_length_b                   12.0094(12)
_cell_length_c                   12.9806(13)
_cell_measurement_reflns_used    2848
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.29
_cell_volume                     854.17(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8866
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+0.2991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                2165
_reflns_number_total             3331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00234k.txt
_cod_data_source_block           an580_3_MeNO2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7053264
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
C1 C 0.7078(5) 0.31011(18) 0.15039(17) 0.0417(6) Uani 1 1 d .
C2 C 0.5918(5) 0.20787(19) 0.13012(18) 0.0451(6) Uani 1 1 d .
H2 H 0.4407 0.2031 0.0903 0.054 Uiso 1 1 calc R
C3 C 0.6991(4) 0.11246(19) 0.16868(18) 0.0434(6) Uani 1 1 d .
H3 H 0.6202 0.0437 0.1539 0.052 Uiso 1 1 calc R
C4 C 0.9220(4) 0.11771(17) 0.22888(16) 0.0365(5) Uani 1 1 d .
C5 C 1.0337(4) 0.22269(18) 0.24842(17) 0.0416(6) Uani 1 1 d .
H5 H 1.1835 0.2277 0.2892 0.050 Uiso 1 1 calc R
C6 C 0.9319(4) 0.31943(18) 0.21003(17) 0.0417(6) Uani 1 1 d .
C7 C 1.0443(5) 0.01654(18) 0.27768(17) 0.0379(5) Uani 1 1 d .
C8 C 0.9635(4) -0.09221(18) 0.21933(17) 0.0379(5) Uani 1 1 d .
C9 C 0.7936(4) -0.16583(18) 0.25260(18) 0.0426(6) Uani 1 1 d .
H9 H 0.7287 -0.1490 0.3140 0.051 Uiso 1 1 calc R
C10 C 0.7152(4) -0.26384(19) 0.19866(18) 0.0434(6) Uani 1 1 d .
C11 C 0.8194(5) -0.28794(19) 0.10911(18) 0.0448(6) Uani 1 1 d .
C12 C 0.9848(5) -0.2159(2) 0.07268(19) 0.0543(7) Uani 1 1 d .
H12 H 1.0486 -0.2326 0.0110 0.065 Uiso 1 1 calc R
C13 C 1.0568(5) -0.1186(2) 0.12745(18) 0.0498(7) Uani 1 1 d .
H13 H 1.1693 -0.0703 0.1023 0.060 Uiso 1 1 calc R
C14 C 1.0209(4) 0.01022(17) 0.39338(17) 0.0365(5) Uani 1 1 d .
C15 C 0.8240(4) 0.05156(19) 0.43708(18) 0.0437(6) Uani 1 1 d .
H15 H 0.7028 0.0871 0.3954 0.052 Uiso 1 1 calc R
C16 C 0.8030(4) 0.04122(19) 0.54174(18) 0.0427(6) Uani 1 1 d .
H16 H 0.6674 0.0695 0.5688 0.051 Uiso 1 1 calc R
C17 C 1.0620(5) 0.4310(2) 0.2292(2) 0.0638(8) Uani 1 1 d .
H17A H 1.2143 0.4217 0.2714 0.096 Uiso 1 1 calc R
H17B H 0.9623 0.4802 0.2643 0.096 Uiso 1 1 calc R
H17C H 1.0923 0.4621 0.1641 0.096 Uiso 1 1 calc R
C18 C 0.5216(6) -0.3382(2) 0.2370(2) 0.0673(9) Uani 1 1 d .
H18A H 0.3955 -0.3549 0.1813 0.101 Uiso 1 1 calc R
H18B H 0.4529 -0.3008 0.2925 0.101 Uiso 1 1 calc R
H18C H 0.5931 -0.4061 0.2615 0.101 Uiso 1 1 calc R
C19 C 0.0984(7) 0.6603(3) 0.4773(3) 0.0961(12) Uani 1 1 d .
H19A H 0.0271 0.5906 0.4500 0.144 Uiso 1 1 calc R
H19B H 0.1129 0.7104 0.4215 0.144 Uiso 1 1 calc R
H19C H -0.0036 0.6921 0.5248 0.144 Uiso 1 1 calc R
H7 H 1.216(4) 0.0233(16) 0.2725(15) 0.031(6) Uiso 1 1 d .
H1A H 0.482(6) 0.395(3) 0.063(3) 0.087(11) Uiso 1 1 d .
H2A H 0.717(6) -0.438(3) 0.085(3) 0.100(13) Uiso 1 1 d .
N1 N 0.3380(7) 0.6419(3) 0.5311(3) 0.0877(9) Uani 1 1 d .
O1 O 0.6080(4) 0.40670(14) 0.11107(16) 0.0595(6) Uani 1 1 d .
O2 O 0.7553(4) -0.38365(15) 0.04891(14) 0.0604(6) Uani 1 1 d .
O3 O 0.3613(7) 0.5604(3) 0.5840(3) 0.1588(15) Uani 1 1 d .
O4 O 0.5019(5) 0.7079(3) 0.5205(3) 0.1273(11) Uani 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'
N N 0.0061 0.0033 '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
C2 C1 O1 121.6(2) .
C2 C1 C6 121.0(2) .
O1 C1 C6 117.4(2) .
C1 C2 C3 120.2(2) .
C2 C3 C4 120.9(2) .
C3 C4 C5 117.4(2) .
C3 C4 C7 123.44(19) .
C5 C4 C7 119.1(2) .
C6 C5 C4 123.0(2) .
C5 C6 C1 117.5(2) .
C5 C6 C17 121.6(2) .
C1 C6 C17 120.8(2) .
C4 C7 C14 112.50(19) .
C4 C7 C8 112.85(19) .
C14 C7 C8 112.28(18) .
C9 C8 C13 117.4(2) .
C9 C8 C7 122.8(2) .
C13 C8 C7 119.7(2) .
C8 C9 C10 123.1(2) .
C11 C10 C9 117.1(2) .
C11 C10 C18 122.4(2) .
C9 C10 C18 120.4(2) .
C12 C11 C10 121.3(2) .
C12 C11 O2 116.4(2) .
C10 C11 O2 122.2(2) .
C11 C12 C13 120.1(2) .
C12 C13 C8 120.9(2) .
C16 C14 C15 117.3(2) 2_756
C16 C14 C7 120.1(2) 2_756
C15 C14 C7 122.6(2) .
C14 C15 C16 121.4(2) .
C14 C16 C15 121.3(2) 2_756
O3 N1 O4 124.0(4) .
O3 N1 C19 117.3(4) .
O4 N1 C19 118.7(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.377(3) .
C1 O1 1.379(3) .
C1 C6 1.384(3) .
C2 C3 1.380(3) .
C3 C4 1.381(3) .
C4 C5 1.395(3) .
C4 C7 1.519(3) .
C5 C6 1.380(3) .
C6 C17 1.507(3) .
C7 C14 1.525(3) .
C7 C8 1.528(3) .
C8 C9 1.383(3) .
C8 C13 1.385(3) .
C9 C10 1.392(3) .
C10 C11 1.382(3) .
C10 C18 1.508(3) .
C11 C12 1.370(3) .
C11 O2 1.392(3) .
C12 C13 1.382(3) .
C14 C16 1.379(3) 2_756
C14 C15 1.379(3) .
C15 C16 1.384(3) .
C16 C14 1.379(3) 2_756
C19 N1 1.448(4) .
N1 O3 1.207(4) .
N1 O4 1.210(4) .
