Influence of molecular width on the thermal expansion in solids
Rather, Sumair A.; Saraswatula, Viswanadha G.; Sharada, Durgam; Saha, Binoy K.; New Journal of Chemistry 43 (2019) 17146–; doi:10.1039/C9NJ04888J

data_7059136
_publ_section_title
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 Influence of molecular width on the thermal expansion in solids
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17146
_journal_paper_doi               10.1039/C9NJ04888J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C6 H3 N3 O6, C16 H10'
_chemical_formula_sum            'C22 H13 N3 O6'
_chemical_formula_weight         415.35
_chemical_name_common            'Pyrene . 1,3,5-trinitrobenzene'
_chemical_name_systematic
;
Pyrene . 1,3,5-trinitrobenzene 
;
_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
_audit_creation_date             2014-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_audit_update_record
;
2019-09-18 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                93.121(6)
_cell_angle_beta                 95.577(6)
_cell_angle_gamma                101.583(6)
_cell_formula_units_Z            2
_cell_length_a                   6.6469(4)
_cell_length_b                   8.4809(6)
_cell_length_c                   16.2117(12)
_cell_measurement_reflns_used    2537
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      29.0871
_cell_measurement_theta_min      3.6545
_cell_volume                     888.46(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      118(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9229
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.66
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rod shape'
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0534P)^2^+0.0906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                3105
_reflns_number_total             4009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj04888j2.cif
_cod_data_source_block           3-118k
_cod_database_code               7059136
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C18(H18), C10(H10), C5(H5), C6(H6), C13(H13), C12(H12),
 C8(H8), C9(H9), C3(H3), C2(H2), C1(H1)
;