Large volumetric thermal expansion of a novel organic cocrystal over a wide temperature range
Alimi, Lukman O.; Lama, Prem; Smith, Vincent J.; Barbour, Leonard J.; CrystEngComm 20 (2018) 631–; doi:10.1039/C7CE01848G

data_7229919
_publ_section_title
;
 Large volumetric thermal expansion of a novel organic cocrystal over a
 wide temperature range
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              631
_journal_paper_doi               10.1039/C7CE01848G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C25 H26 N6'
_chemical_formula_weight         410.52
_chemical_name_common            ABN.2DMABN
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-09 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.384(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8177(10)
_cell_length_b                   25.660(3)
_cell_length_c                   19.305(2)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.90
_cell_measurement_theta_min      2.62
_cell_volume                     4710.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            166146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.435
_diffrn_reflns_theta_min         1.347
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       Flat
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         11782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+2.4729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5390
_reflns_number_total             11782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01848g3.cif
_cod_data_source_block           300K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229912--7229922.cif.
;
_cod_original_cell_volume        4710.8(9)
_cod_database_code               7229919
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              2868