New Nonlinear Optical Crystal of Rhodamine 590 Acid Phthalate.
Nariyangadu, Sesha Bamini; Choedak, Tenzin; Malar, Ezekiel Joy Padma; Chen, Junsheng; Thyrhaug, Erling; Kumar, Pushpendra; Zhou, Jinming; Yechuri, Vidyalakshmi; Pal, Suman Kalyan; Lidin, Sven; Thangadhorai, Kejalakshmy Namassivayane; Karki, Khadga J.; Pullerits, Tönu; ACS omega 5 (2020) 20863–20873; doi:10.1021/acsomega.0c02303

data_4517892
_publ_section_title
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 New Nonlinear Optical Crystal of Rhodamine 590 Acid Phthalate.
;
_journal_issue                   33
_journal_name_full               'ACS omega'
_journal_page_first              20863
_journal_page_last               20873
_journal_paper_doi               10.1021/acsomega.0c02303
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C35 H34 N2 O7'
_chemical_formula_weight         594.7
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.5020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7289(5)
_cell_length_b                   11.1254(5)
_cell_length_c                   25.2451(12)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.44
_cell_volume                     3012.3(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device_type  'bruker axs kappa apex2 CCD Diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            68458
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         30.23
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.3112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.40
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    233
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.0470
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                4451
_reflns_number_total             8434
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ao0c02303_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
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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/ACS/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 4517892.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               4517892