An incisive optical recognition of monohydrogen phosphate by a fluorescein-based chemodosimeter
Asthana, Sharad Kumar; Pandey, Abha; Kumar, Ajit; Upadhyay, K. K.; New Journal of Chemistry 44 (2020) 2201–2205; doi:10.1039/C9NJ03023A

data_7059213
_publ_section_title
;
 An incisive optical recognition of monohydrogen phosphate by a
 fluorescein-based chemodosimeter
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2201
_journal_page_last               2205
_journal_paper_doi               10.1039/C9NJ03023A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C20 H12 O5, H2 O'
_chemical_formula_sum            'C20 H14 O6'
_chemical_formula_weight         350.31
_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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-09-30
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-03 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                70.890(10)
_cell_angle_beta                 69.248(11)
_cell_angle_gamma                77.970(11)
_cell_formula_units_Z            2
_cell_length_a                   8.1166(11)
_cell_length_b                   9.7387(12)
_cell_length_c                   11.3513(12)
_cell_measurement_reflns_used    927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      927
_cell_volume                     788.47(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5147
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.314
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      1.475
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.980
_exptl_transmission_factor_min   0.974
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0726P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1536
_reflns_number_total             2788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03023a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059213.cif.

 Adding full bibliography for 7059213.cif.
;
_cod_database_code               7059213
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O006(H00a,H00b)
2.b Aromatic/amide H refined with riding coordinates:
 C04(H04), C010(H010), C012(H012), C013(H013), C018(H018), C02(H02), C01(H01a),
  C015(H015), C016(H016), C017(H017)
2.c Idealised tetrahedral OH refined as rotating group:
 O03(H03), O01(H01)
;
_shelx_res_checksum              825
_olex2_submission_special_instructions 'No special instructions were received'