Symmetry as a new element to control molecular switches.
Schweighauser, Luca; Häussinger, Daniel; Neuburger, Markus; Wegner, Hermann A.; Organic & biomolecular chemistry 12 (2014) 3371–3379; doi:10.1039/c4ob00230j

data_7153736
_publ_section_title
;
 Symmetry as a new element to control molecular switches.
;
_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3371
_journal_page_last               3379
_journal_paper_doi               10.1039/c4ob00230j
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C96 H124 N12, 2(C6 H6)'
_chemical_formula_sum            'C108 H136 N12'
_chemical_formula_weight         1602.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.114(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.828(4)
_cell_length_b                   9.4747(16)
_cell_length_c                   22.495(4)
_cell_measurement_reflns_used    5218
_cell_measurement_temperature    123
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     4633.8(14)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      123
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.148
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53279
_diffrn_reflns_theta_full        26.391
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         1.818
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0530
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     1047
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.0083618
_refine_ls_shift/su_mean         0.0000824
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.482 0.510 0.218 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1986
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0778
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                3424
_reflns_number_total             9461
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.36
_oxford_diffrn_Wilson_scale      175.44
_oxford_refine_ls_r_factor_ref   0.0836
_oxford_refine_ls_scale          0.07978(18)
_oxford_reflns_number_all        9419
_oxford_reflns_threshold_expression_ref I>1.0\s(I)
_cod_data_source_file            c4ob00230j2.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7153736.cif.
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_cod_original_cell_volume        4633.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7153736