Shape-memory effect in an organosuperelastic crystal
Takamizawa, Satoshi; Takasaki, Yuichi; Chem. Sci. 7 (2016) 1527–; doi:10.1039/C5SC04057D

data_1540554
_publ_section_title
;
 Shape-memory effect in an organosuperelastic crystal
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1527
_journal_paper_doi               10.1039/C5SC04057D
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C40 H56 B P'
_chemical_formula_weight         578.63
_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
_audit_update_record
;
2014-02-11 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                69.618(7)
_cell_angle_beta                 85.946(7)
_cell_angle_gamma                76.898(6)
_cell_formula_units_Z            4
_cell_length_a                   10.311(3)
_cell_length_b                   18.895(5)
_cell_length_c                   20.770(6)
_cell_measurement_reflns_used    2828
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.28
_cell_measurement_theta_min      2.27
_cell_volume                     3694.3(18)
_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
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21495
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9296
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         12972
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.2319
_refine_ls_R_factor_gt           0.1120
_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/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3496
_refine_ls_wR_factor_ref         0.4207
_reflns_number_gt                4884
_reflns_number_total             12972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04057d5.cif
_cod_data_source_block           1_alpha_298K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1540554--1540557.cif.
;
_cod_original_cell_volume        3694.1(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1540554