Structure of Carbon Dioxide Phase IV: Breakdown of the Intermediate Bonding State Scenario
Datchi, Frédéric; Giordano, Valentina M.; Munsch, Pascal; Saitta, A. Marco; Physical Review Letters 103 (2009) 185701–; doi:10.1103/PhysRevLett.103.185701

data_1512248
_publ_section_title
;
 Structure of Carbon Dioxide Phase IV: Breakdown of the Intermediate Bonding
 State Scenario
;
_journal_coden_ASTM              PRLTAO
_journal_issue                   18
_journal_name_full               'Physical Review Letters'
_journal_page_first              185701
_journal_paper_doi               10.1103/PhysRevLett.103.185701
_journal_volume                  103
_journal_year                    2009
_chemical_formula_moiety         'C1.00 O2.00'
_chemical_formula_sum            'C O2'
_chemical_formula_weight         44.01
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   8.6283(16)
_cell_length_b                   8.6283(16)
_cell_length_c                   10.604(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    295
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     683.7(2)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'Sir2004 (Burla et al., 2005)'
_diffrn_ambient_pressure         15000000
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           ' ? l_a'
_diffrn_radiation_wavelength     0.41431
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            400
_diffrn_reflns_theta_full        12.350
_diffrn_reflns_theta_max         16.250
_diffrn_reflns_theta_min         2.746
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             527.976
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1682
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.0004065
_refine_ls_shift/su_mean         0.0001242
_refine_ls_structure_factor_coef Fsqd
_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: 
 0.145E+04 0.217E+04 992. 202. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0396
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0396
_reflns_limit_h_max              0
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                135
_reflns_number_total             157
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   -0.47
_oxford_diffrn_Wilson_scale      0.03
_oxford_refine_ls_r_factor_ref   0.0340
_oxford_refine_ls_scale          8.6(6)
_oxford_reflns_number_all        157
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            publish.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 The title has been changed to include pressure and temperature
 conditions of data collection.
;
_cod_original_sg_symbol_H-M      'R -3 c '
_cod_original_formula_sum        'C1.00 O2.00'
_cod_database_code               1512248