Phenanthroimidazole derivatives as a chemosensor for picric acid: a first realistic approach
Ahmed, Ruby; Ali, Abid; Ahmad, Musheer; Alsalme, Ali; Khan, Rais Ahmad; Ali, Farman; New Journal of Chemistry 44 (2020) 20092–20100; doi:10.1039/D0NJ03422C

data_7060229
_publ_section_title
;
 Phenanthroimidazole derivatives as a chemosensor for picric acid: a first
 realistic approach
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20092
_journal_page_last               20100
_journal_paper_doi               10.1039/D0NJ03422C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C6 H2 N3 O7, C21 H15 N2, H2 O'
_chemical_formula_sum            'C27 H19 N5 O8'
_chemical_formula_weight         541.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2020-09-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                115.283(3)
_cell_angle_beta                 100.531(3)
_cell_angle_gamma                94.796(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1550(7)
_cell_length_b                   13.5698(12)
_cell_length_c                   13.6958(13)
_cell_measurement_reflns_used    3463
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      3.17
_cell_volume                     1162.41(19)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18582
_diffrn_reflns_theta_full        25.0468
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1567 before and 0.0760 after correction.
The Ratio of minimum to maximum transmission is 0.7237.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.5469
_exptl_crystal_description       block
_exptl_crystal_F_000             560.3293
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.3866
_refine_diff_density_min         -0.4499
_refine_diff_density_rms         0.1012
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             7.0663
_refine_ls_goodness_of_fit_ref   1.1120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1120
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.2093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              14
_reflns_limit_k_min              -16
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2877
_reflns_number_total             4119
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj03422c2.cif
_cod_data_source_block           FAC149_0m_a
_cod_database_code               7060229
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O8(H8a,H8b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4a), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'