Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling
Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero; Acta Crystallographica Section B 73 (2017) 584–597; doi:10.1107/S2052520617008356

data_2108149
_publ_section_title
;
 Exploring charge density analysis in crystals at high pressure: data
 collection, data analysis and advanced modelling
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               597
_journal_paper_doi               10.1107/S2052520617008356
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C16 H10 O2'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
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_audit_creation_date             '23-Nov-11 T13:28:37-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 92.788(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6187(3)
_cell_length_b                   11.5861(6)
_cell_length_c                   8.6105(3)
_cell_measurement_reflns_used    23117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.102
_cell_measurement_theta_min      1.498
_cell_volume                     858.80(6)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.701
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_radiation_wavelength     0.31073
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.701
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_theta_full        10.745
_diffrn_reflns_theta_max         18.102
_diffrn_reflns_theta_min         1.498
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       prism
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.00649
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.00P)^2^+0.00P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_database_code               2108149