C(76) fullerene chlorides and cage transformations. Structural and theoretical study.
Ioffe, Ilya N.; Mazaleva, Olga N.; Chen, Chuanbao; Yang, Shangfeng; Kemnitz, Erhard; Troyanov, Sergey I.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11005–11011; doi:10.1039/c1dt10256g

data_7016978
_publ_section_title
;
 C(76) fullerene chlorides and cage transformations. Structural and
 theoretical study.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11005
_journal_page_last               11011
_journal_paper_doi               10.1039/c1dt10256g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C76 Cl29.3'
_chemical_formula_weight         1951.44
_chemical_name_systematic
;
?
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.1080(10)
_cell_length_b                   27.592(2)
_cell_length_c                   11.5540(10)
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     6948.1(9)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.2499
_diffrn_reflns_av_sigmaI/netI    0.2650
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20208
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         36.73
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7082
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.3231
_refine_ls_R_factor_gt           0.1249
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2936
_refine_ls_wR_factor_ref         0.3307
_reflns_number_gt                2263
_reflns_number_total             7082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10256g.txt
_cod_data_source_block           xne76vcl
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6948.1(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C76 Cl29.30'
_cod_database_code               7016978