#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:35:06 +0100 (vie 25 de mar de 2016) $
#$Revision: 180086 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/32/7053263.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_7053263
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(C3 H7 N O)'
_chemical_formula_sum            'C42 H48 N2 O6'
_chemical_formula_weight         676.82
_chemical_name_common
;1,4-di(bis(4'-hydroxy 3'-methylphenyl)methyl)benzene
dimethylformamide solvate
;
_chemical_name_systematic
;
1,4-di[bis(4'-hydroxy 3'-methylphenyl)methyl]benzene dimethylformamide solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.226(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.799(2)
_cell_length_b                   8.0974(8)
_cell_length_c                   18.3595(15)
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.40
_cell_volume                     3251.3(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11912
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0670
_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)+(0.1008P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                1923
_reflns_number_total             3202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00234k.txt
_cod_data_source_block           an571_3_DMF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 2/c '
_cod_database_code               7053263
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
C1 C 0.35166(12) 0.7569(3) 0.76397(15) 0.0259(6) Uani 1 1 d .
C2 C 0.30644(12) 0.6675(3) 0.70609(15) 0.0257(6) Uani 1 1 d .
C3 C 0.25806(12) 0.7545(3) 0.65027(15) 0.0240(6) Uani 1 1 d .
H3 H 0.2273 0.6957 0.6110 0.029 Uiso 1 1 calc R
C4 C 0.25386(11) 0.9256(3) 0.65087(15) 0.0248(6) Uani 1 1 d .
C5 C 0.29978(12) 1.0102(3) 0.71185(15) 0.0303(7) Uani 1 1 d .
H5 H 0.2979 1.1247 0.7143 0.036 Uiso 1 1 calc R
C6 C 0.34740(12) 0.9277(4) 0.76799(15) 0.0306(7) Uani 1 1 d .
H6 H 0.3770 0.9859 0.8089 0.037 Uiso 1 1 calc R
C7 C 0.20303(11) 1.0246(3) 0.58842(15) 0.0249(6) Uani 1 1 d .
H7 H 0.1853 1.0949 0.6173 0.030 Uiso 1 1 calc R
C8 C 0.15107(12) 0.9188(3) 0.53271(15) 0.0255(6) Uani 1 1 d .
C9 C 0.15153(12) 0.8539(3) 0.46272(15) 0.0277(6) Uani 1 1 d .
H9 H 0.1846 0.8749 0.4491 0.033 Uiso 1 1 calc R
C10 C 0.10371(12) 0.7591(3) 0.41351(16) 0.0295(7) Uani 1 1 d .
H10 H 0.1048 0.7158 0.3671 0.035 Uiso 1 1 calc R
C11 C 0.05392(12) 0.7275(3) 0.43262(16) 0.0268(6) Uani 1 1 d .
C12 C 0.05233(12) 0.7872(3) 0.50323(16) 0.0278(7) Uani 1 1 d .
C13 C 0.10139(12) 0.8837(3) 0.55145(16) 0.0283(7) Uani 1 1 d .
H13 H 0.1007 0.9263 0.5982 0.034 Uiso 1 1 calc R
C14 C 0.22855(12) 1.1412(3) 0.54336(15) 0.0245(6) Uani 1 1 d .
C15 C 0.27915(12) 1.1025(3) 0.52778(15) 0.0266(6) Uani 1 1 d .
H15 H 0.2995 1.0033 0.5462 0.032 Uiso 1 1 calc R
C16 C 0.19979(12) 1.2902(3) 0.51518(16) 0.0265(6) Uani 1 1 d .
H16 H 0.1657 1.3194 0.5251 0.032 Uiso 1 1 calc R
C17 C 0.31018(15) 0.4812(4) 0.70317(19) 0.0436(8) Uani 1 1 d .
H17A H 0.3131 0.4356 0.7528 0.065 Uiso 1 1 calc R
H17B H 0.3456 0.4505 0.6936 0.065 Uiso 1 1 calc R
H17C H 0.2742 0.4395 0.6612 0.065 Uiso 1 1 calc R
C18 C -0.00110(13) 0.7532(4) 0.52512(18) 0.0366(8) Uani 1 1 d .
H18A H -0.0068 0.6361 0.5266 0.055 Uiso 1 1 calc R
H18B H -0.0373 0.8021 0.4864 0.055 Uiso 1 1 calc R
H18C H 0.0067 0.7996 0.5763 0.055 Uiso 1 1 calc R
H1A H 0.437(2) 0.744(6) 0.842(3) 0.122(18) Uiso 1 1 d .
H2A H 0.0077(19) 0.607(5) 0.334(3) 0.098(15) Uiso 1 1 d .
O1 O 0.40080(9) 0.6711(3) 0.81731(11) 0.0357(5) Uani 1 1 d .
O2 O 0.00384(9) 0.6368(2) 0.38402(12) 0.0329(5) 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_3
O1 C1 C2 117.8(2) .
O1 C1 C6 121.5(2) .
C2 C1 C6 120.7(2) .
C1 C2 C3 117.9(2) .
C1 C2 C17 120.7(2) .
C3 C2 C17 121.4(2) .
C4 C3 C2 122.7(2) .
C3 C4 C5 117.3(2) .
C3 C4 C7 123.8(2) .
C5 C4 C7 118.9(2) .
C6 C5 C4 121.2(3) .
C5 C6 C1 120.1(2) .
C8 C7 C4 113.8(2) .
C8 C7 C14 112.0(2) .
C4 C7 C14 111.4(2) .
C13 C8 C9 118.0(2) .
C13 C8 C7 119.7(2) .
C9 C8 C7 122.2(2) .
C10 C9 C8 120.8(3) .
C9 C10 C11 120.4(3) .
O2 C11 C10 122.6(2) .
O2 C11 C12 116.7(2) .
C10 C11 C12 120.6(2) .
C13 C12 C11 117.4(3) .
C13 C12 C18 121.2(2) .
C11 C12 C18 121.3(2) .
C8 C13 C12 122.7(3) .
C15 C14 C16 117.7(2) .
C15 C14 C7 122.5(2) .
C16 C14 C7 119.8(2) .
C14 C15 C16 121.0(2) 7_576
C14 C16 C15 121.4(2) 7_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.381(3) .
C1 C2 1.382(4) .
C1 C6 1.391(4) .
C2 C3 1.393(4) .
C2 C17 1.513(4) .
C3 C4 1.389(4) .
C4 C5 1.397(4) .
C4 C7 1.525(3) .
C5 C6 1.368(4) .
C7 C8 1.521(4) .
C7 C14 1.530(4) .
C8 C13 1.385(4) .
C8 C9 1.392(4) .
C9 C10 1.375(4) .
C10 C11 1.386(4) .
C11 O2 1.385(3) .
C11 C12 1.398(4) .
C12 C13 1.393(4) .
C12 C18 1.503(4) .
C14 C15 1.379(4) .
C14 C16 1.383(4) .
C15 C16 1.393(4) 7_576
C16 C15 1.393(4) 7_576
