HeterotriangulenesStructure and Properties
Field, Jason E.; Venkataraman, D.; Chemistry of Materials 14 (2002) 962–964; doi:10.1021/cm010929y

data_4000133
_publ_section_title
;
 HeterotriangulenesStructure and Properties
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              962
_journal_page_last               964
_journal_paper_doi               10.1021/cm010929y
_journal_volume                  14
_journal_year                    2002
_chemical_formula_moiety         'C19 H13 N O '
_chemical_formula_sum            'C19 H13 N O'
_chemical_formula_weight         271.319
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.970(1)
_cell_angle_beta                 79.005(1)
_cell_angle_gamma                75.622(1)
_cell_formula_units_Z            2
_cell_length_a                   8.6891(2)
_cell_length_b                   9.1609(2)
_cell_length_c                   9.3638(3)
_cell_measurement_reflns_used    2932
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     669.65(3)
_diffrn_radiation_type           ' MoK\a'
_diffrn_reflns_number            5329
_diffrn_reflns_theta_max         27.52
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0907P)^2^+0.1203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                2452
_reflns_number_total             3058
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 1' after consulting
 the original publication. All related space group information was
 changed accordingly.

 Antanas Vaitkus,
 2017-07-07

 Updating bibliography.

 Antanas Vaitkus,
 2017-07-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1           '
_cod_original_formula_sum        'C19 H13 N O '
_cod_database_code               4000133