On the crystal forms of NDI-C6: annealing and deposition procedures to access elusive polymorphs.
de Oliveira Martins, Inês; Marin, Francesco; Modena, Enrico; Maini, Lucia; Faraday discussions 235 (2022) 490–507; doi:10.1039/d1fd00100k

data_1567158
_publ_section_title
;
 On the crystal forms of NDI-C6: annealing and deposition procedures to
 access elusive polymorphs.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              490
_journal_page_last               507
_journal_paper_doi               10.1039/d1fd00100k
_journal_volume                  235
_journal_year                    2022
_chemical_formula_moiety         C26H30N2O4
_chemical_formula_sum            'C26 H30 N2 O4'
_chemical_formula_weight         434.53
_chemical_name_systematic        NDI-C6
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclininc
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2021-11-25 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                92.1464(13)
_cell_angle_beta                 95.834(2)
_cell_angle_gamma                104.2269(12)
_cell_formula_units_Z            1
_cell_length_a                   4.85556(6)
_cell_length_b                   6.47166(7)
_cell_length_c                   19.94656(13)
_cell_measurement_temperature    327
_cell_volume                     603.153(11)
_diffrn_ambient_temperature      327
_diffrn_measurement_device_type  PSI_MS-X04SA
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9999613
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.196
_pd_char_colour                  yellowish_brown
_pd_proc_ls_prof_R_factor        0.0213
_pd_proc_ls_prof_wR_expected     0.0123
_pd_proc_ls_prof_wR_factor       0.0345
_pd_spec_mounting                glass
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   2.80799
_refine_ls_number_parameters     0.000000
_refine_ls_R_I_factor            0.0035
_refine_ls_shift/su_max          0.00651928904
_reflns_d_resolution_high        2.28114
_reflns_d_resolution_low         19.80160
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              -2
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_total             107
_cod_data_source_file            d1fd00100k2.cif
_cod_data_source_block           gamma
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value '327K' was changed to
'327' -- the value should be numeric and without a unit designator.

data item '_diffrn_ambient_temperature' value '327K' was changed to
'327' -- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567158.cif.
;
_cod_original_cell_volume        603.152(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C26H30N2O4
_cod_database_code               1567158