Synthesis, spectroscopic, SC-XRD/DFT and non-linear optical (NLO) properties of chromene derivatives.
Arif, Nadia; Shafiq, Zahid; Noureen, Sajida; Khalid, Muhammad; Ashraf, Abida; Yaqub, Muhammad; Irshad, Shabana; Khan, Muhammad Usman; Arshad, Muhammad Nadeem; Carmo Braga, Ataualpa Albert; Ragab, Ahmed H.; Al-Mhyawi, Saedah R; RSC advances 13 (2022) 464–477; doi:10.1039/d2ra07134g

data_7246032
_publ_section_title
;
 Synthesis, spectroscopic, SC-XRD/DFT and non-linear optical (NLO)
 properties of chromene derivatives.
;
_journal_issue                   1
_journal_name_full               'RSC advances'
_journal_page_first              464
_journal_page_last               477
_journal_paper_doi               10.1039/d2ra07134g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C31 H23 N O8'
_chemical_formula_sum            'C31 H23 N O8'
_chemical_formula_weight         537.50
_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   mixed
_audit_creation_date             2019-08-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                80.026(6)
_cell_angle_beta                 80.436(7)
_cell_angle_gamma                81.990(6)
_cell_formula_units_Z            2
_cell_length_a                   8.6139(15)
_cell_length_b                   10.6283(16)
_cell_length_c                   14.384(2)
_cell_measurement_reflns_used    5305
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.25
_cell_volume                     1270.6(3)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0832
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.252
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5835
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1247 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.7828.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0833P)^2^+0.2667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2618
_reflns_number_total             5205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07134g2.cif
_cod_data_source_block           na522_nadiaarif_0m_a
_cod_depositor_comments
'Adding full bibliography for 7246032--7246034.cif.'
_cod_original_cell_volume        1270.7(4)
_cod_database_code               7246032
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C4(H4), C24(H24), C7(H7), C18(H18), C20(H20), C3(H3), C19(H19),
 C31(H31), C28(H28), C30(H30), C29(H29)
2.d Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              59366
_olex2_submission_special_instructions 'No special instructions were received'