Exploiting orientation-selective DEER: determining molecular structure in systems containing Cu(ii) centres.
Bowen, Alice M.; Jones, Michael W.; Lovett, Janet E.; Gaule, Thembanikosi G.; McPherson, Michael J.; Dilworth, Jonathan R.; Timmel, Christiane R.; Harmer, Jeffrey R.; Physical chemistry chemical physics : PCCP 18 (2016) 5981–5994; doi:10.1039/c5cp06096f

data_7224132
_publ_section_title
;
 Exploiting orientation-selective DEER: determining molecular structure in
 systems containing Cu(ii) centres.
;
_journal_issue                   8
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              5981
_journal_page_last               5994
_journal_paper_doi               10.1039/c5cp06096f
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H38 O4, 2(C2 H6 O S)'
_chemical_formula_sum            'C36 H50 O6 S2'
_chemical_formula_weight         642.92
_chemical_melting_point          ?
_chemical_name_common            '3phenyl diacid'
_chemical_name_systematic
'2',5'-dihexyl-[1,1':4',1''-terphenyl]-4,4''-dicarboxylic acid '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-10-30
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2014-12-23 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.5591(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1458(4)
_cell_length_b                   7.2193(2)
_cell_length_c                   17.4712(4)
_cell_measurement_reflns_used    4163
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1764.34(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7666
_diffrn_reflns_theta_full        25.565
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         5.166
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_preparation       'NMR, mass spectrometry'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000217
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.90P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1267
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1099
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2872
_reflns_number_total             4019
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.62
_oxford_diffrn_Wilson_scale      2.69
_oxford_refine_ls_r_factor_ref   0.0443
_oxford_refine_ls_scale          0.4594(10)
_oxford_reflns_number_all        4019
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 005mwj08
_cod_data_source_file            c5cp06096f2.cif
_cod_data_source_block           3phendiacid
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224132.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yab '
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_database_code               7224132