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_7246034
_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         'C30 H20 N2 O6, C H4 O'
_chemical_formula_sum            'C31 H24 N2 O7'
_chemical_formula_weight         536.55
_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             2019-08-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
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2021-10-14 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                93.498(2)
_cell_angle_beta                 96.303(3)
_cell_angle_gamma                100.317(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1201(7)
_cell_length_b                   11.5487(7)
_cell_length_c                   12.5810(8)
_cell_measurement_reflns_used    6417
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.29
_cell_volume                     1291.38(15)
_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)'
_diffrn_ambient_temperature      297.15
_diffrn_measured_fraction_theta_full 0.9952
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35003
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0840 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.8951.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3797
_exptl_crystal_description       block
_exptl_crystal_F_000             560.3214
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.3515
_refine_diff_density_min         -0.3485
_refine_diff_density_rms         0.0839
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             8.9046
_refine_ls_goodness_of_fit_ref   1.2177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2177
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1107P)^2^+0.1322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.2479
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3085
_reflns_number_total             5884
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ra07134g2.cif
_cod_data_source_block           NA520_NadiaArif_0m_a
_cod_depositor_comments
'Adding full bibliography for 7246032--7246034.cif.'
_cod_database_code               7246034
_publcif_datablock.id            {8d472fd7-55db-4776-9674-c409d6afc10e}
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 N1(H1a,H1b)
2.b Ternary CH refined with riding coordinates:
 C17(H17)
2.c Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b)
2.d Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C29(H29), C15(H15), C14(H14), C13(H13), C12(H12), C5(H5),
 C4(H4), C3(H3), C2(H2), C7(H7)
2.e Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C31(H31a,H31b,H31c)
2.f Idealised tetrahedral OH refined as rotating group:
 O7(H7a)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;