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_7246033
_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_compound_source        synthetic
_chemical_formula_moiety         'Fe25 O32'
_chemical_formula_sum            'Fe25 O32'
_chemical_formula_weight         1908.1
_chemical_name_common            'Iron oxide'
_chemical_name_systematic        'Iron oxide'
_space_group_IT_number           189
_space_group_name_Hall           'P -6 -2'
_space_group_name_H-M_alt        'P -6 2 m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_audit_block_doi                 10.25505/fiz.icsd.cc290hc6
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   13.626(3)
_cell_length_b                   13.626(3)
_cell_length_c                   2.6598(7)
_cell_measurement_pressure       65000000(1000000)
_cell_measurement_reflns_used    470
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.57
_cell_measurement_theta_min      2.53
_cell_volume                     427.68(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_structure_refinement  Jana2006
_computing_structure_solution    Jana2006
_diffrn_ambient_temperature      293
_diffrn_detector                 'PerkinElmer XRD1621'
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'customized \w-circle diffractometer'
_diffrn_measurement_device_type  'P02.2 @ Petra III (DESY)'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            494
_diffrn_reflns_theta_full        9.78
_diffrn_reflns_theta_max         9.78
_diffrn_reflns_theta_min         2.11
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.4086
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.002
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_exptl_crystal_size_min          0.002
_exptl_crystal_size_rad          0.002
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.11
_refine_ls_abs_structure_details '  99 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.53
_refine_ls_goodness_of_fit_ref   1.46
_refine_ls_number_constraints    0
_refine_ls_number_parameters     34
_refine_ls_number_reflns         270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0171
_refine_ls_shift/su_mean         0.0053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                242
_reflns_number_total             270
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d2ra07134g2.cif
_cod_data_source_block           I
_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 7246032--7246034.cif.
;
_cod_original_sg_symbol_Hall     'P -6;-2'
_cod_database_code               7246033