13-<i>cis</i>-β,β-Carotene and 15-<i>cis</i>-β,β-carotene
Bartalucci, Giuditta; Delroy, Charles; Fisher, Stuart; Helliwell, Madeleine; Liaaen-Jensen, Synnøve; Acta Crystallographica Section C 64 (2008) o128–o131; doi:10.1107/S0108270108001583

data_2016501
_publ_section_title
;
 13-<i>cis</i>-\b,\b-Carotene and 15-<i>cis</i>-\b,\b-carotene
;
_journal_coeditor_code           JZ3117
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o128
_journal_page_last               o131
_journal_paper_doi               10.1107/S0108270108001583
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C40 H56'
_chemical_formula_moiety         'C40 H56'
_chemical_formula_sum            'C40 H56'
_chemical_formula_weight         536.85
_chemical_name_common
;
13-<i>cis</i>-\b,\b-Carotene
;
_chemical_name_systematic
;
13-<i>cis</i>-\b,\b-Carotene
;
_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           SHELXL97
_cell_angle_alpha                60.751(6)
_cell_angle_beta                 84.929(6)
_cell_angle_gamma                83.967(6)
_cell_formula_units_Z            2
_cell_length_a                   8.076(3)
_cell_length_b                   15.482(5)
_cell_length_c                   15.636(5)
_cell_measurement_reflns_used    1562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.54
_cell_volume                     1694.8(10)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material
;
SHELXTL (Bruker, 2001), PLATON (Spek 2003), WinGX (Farrugia,
1999) and PARST
(Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8509
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                2959
_reflns_number_total             5860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3117.cif
_cod_data_source_block           I
_cod_original_cell_volume        1694.6(10)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016501
_cod_database_fobs_code          2016501