Une étude cristallographique: superspace description of a commensurate composite cocrystal of 4,4′-dinitrobiphenyl and biphenyl
Rekis, Toms; Ramakrishnan, Sitaram; Kotla, Surya Rohith; Bao, Jin-Ke; Eisele, Claudio; Schönleber, Andreas; Noohinejad, Leila; Paulmann, Carsten; Tolkiehn, Martin; van Smaalen, Sander; CrystEngComm 24 (2022) 512–517; doi:10.1039/D1CE01223A

data_7243996
_publ_section_title
;
 Une \'etude cristallographique: superspace description of a commensurate
 composite cocrystal of 4,4&#x2032;-dinitrobiphenyl and biphenyl
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              512
_journal_page_last               517
_journal_paper_doi               10.1039/D1CE01223A
_journal_volume                  24
_journal_year                    2022
_chemical_formula_sum            'C10 H7 N O2'
_chemical_formula_weight         173.2
_chemical_name_systematic        ' 4,4'-dinitrobiphenyl:biphenyl'
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_space_group_ssg_name            C1(\a\b\g)0
_symmetry_cell_setting           triclinic
_audit_update_record
;
2021-09-07 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                89.986(4)
_cell_angle_beta                 98.729(4)
_cell_angle_gamma                89.982(4)
_cell_formula_units_Z            2
_cell_length_a                   19.7858(8)
_cell_length_b                   9.3970(5)
_cell_length_c                   3.5684(2)
_cell_measurement_reflns_used    3611
_cell_measurement_temperature    20
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      3.38
_cell_modulation_dimension       1
_cell_subsystems_number          2
_cell_volume                     655.78(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_diffrn_ambient_temperature      20
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.72
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            16663
_diffrn_reflns_theta_full        20.23
_diffrn_reflns_theta_max         24.27
_diffrn_reflns_theta_min         1.84
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    0.032
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.877
_exptl_crystal_description       prism
_exptl_crystal_F_000             307
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details
'  3694 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.96
_refine_ls_goodness_of_fit_ref   3.73
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                7100
_reflns_number_total             8018
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d1ce01223a1.cif
_cod_data_source_block           20K_C1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 7243995--7243996.cif.
;
_cod_original_formula_sum        'C10 H7 N1 O2'
_cod_database_code               7243996
_jana_cell_commen_supercell_matrix_1_1 1
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 3
_jana_cell_commen_t_section_1    0