#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:04:12 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269759 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060863.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060863
loop_
_publ_author_name
'Guria, Uday Narayan'
'Manna, Saikat Kumar'
'Maiti, Kalipada'
'Samanta, Sandip Kumar'
'Ghosh, Aritri'
'Datta, Pallab'
'Mandal, Debasish'
'Mahapatra, Ajit Kumar'
_publ_section_title
;
 A xanthene-based novel colorimetric and fluorometric chemosensor for the
 detection of hydrazine and its application in the bio-imaging of live
 cells
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15869
_journal_page_last               15875
_journal_paper_doi               10.1039/D1NJ02943F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C15 H14 O3'
_chemical_formula_sum            'C15 H14 O3'
_chemical_formula_weight         242.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.381(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.5345(18)
_cell_length_b                   7.6383(6)
_cell_length_c                   14.4857(12)
_cell_measurement_reflns_used    28173
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.051
_cell_measurement_theta_min      2.832
_cell_volume                     2366.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         2.832
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0129(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0616
_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/[σ²(Fo²)+(0.0789P)²+3.9770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1647
_reflns_number_total             2093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02943f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' 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 7060863.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060863
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O8 O 0.56848(7) 0.6227(2) 0.69610(12) 0.0488(5) Uani 1 1 d . . . . .
O16 O 0.39248(8) 0.3092(2) 0.52089(15) 0.0659(6) Uani 1 1 d . . . . .
O1 O 0.73712(9) 0.5570(3) 0.88476(15) 0.0775(7) Uani 1 1 d . . . . .
C9 C 0.50869(10) 0.6295(3) 0.63238(16) 0.0410(6) Uani 1 1 d . . . . .
C7 C 0.60204(11) 0.7722(3) 0.72947(16) 0.0418(6) Uani 1 1 d . . . . .
C10 C 0.48113(11) 0.7885(3) 0.59607(17) 0.0444(6) Uani 1 1 d . . . . .
C2 C 0.66039(11) 0.7531(3) 0.79355(17) 0.0469(6) Uani 1 1 d . . . . .
C14 C 0.41832(11) 0.4712(3) 0.54189(17) 0.0477(6) Uani 1 1 d . . . . .
C15 C 0.47836(11) 0.4731(3) 0.60697(18) 0.0478(6) Uani 1 1 d . . . . .
H15 H 0.4979 0.3690 0.6332 0.057 Uiso 1 1 calc R U . . .
C13 C 0.38924(11) 0.6265(3) 0.50361(18) 0.0522(7) Uani 1 1 d . . . . .
H13 H 0.3489 0.6257 0.4600 0.063 Uiso 1 1 calc R U . . .
C12 C 0.42073(11) 0.7822(3) 0.53087(19) 0.0531(7) Uani 1 1 d . . . . .
H12 H 0.4010 0.8863 0.5049 0.064 Uiso 1 1 calc R U . . .
C1 C 0.68523(12) 0.5831(4) 0.82727(19) 0.0569(7) Uani 1 1 d . . . . .
H1 H 0.6600 0.4863 0.8036 0.068 Uiso 1 1 calc R U . . .
C6 C 0.57386(12) 0.9391(3) 0.69420(19) 0.0564(7) Uani 1 1 d . . . . .
C11 C 0.51665(12) 0.9446(3) 0.6295(2) 0.0580(7) Uani 1 1 d . . . . .
H11 H 0.4994 1.0524 0.6054 0.070 Uiso 1 1 calc R U . . .
C3 C 0.70028(12) 0.9102(4) 0.8325(2) 0.0628(8) Uani 1 1 d . . . . .
H3A H 0.7077 0.9178 0.9020 0.075 Uiso 1 1 calc R U . . .
H3B H 0.7404 0.8952 0.8221 0.075 Uiso 1 1 calc R U . . .
C17 C 0.32892(12) 0.2980(4) 0.4602(2) 0.0646(8) Uani 1 1 d . . . . .
H17A H 0.3029 0.3632 0.4890 0.097 Uiso 1 1 calc R U . . .
H17B H 0.3160 0.1776 0.4535 0.097 Uiso 1 1 calc R U . . .
H17C H 0.3251 0.3455 0.3973 0.097 Uiso 1 1 calc R U . . .
C5 C 0.61284(18) 1.0964(4) 0.7357(3) 0.1168(18) Uani 1 1 d . . . . .
H5A H 0.6114 1.1741 0.6821 0.140 Uiso 1 1 calc R U . . .
H5B H 0.5928 1.1571 0.7767 0.140 Uiso 1 1 calc R U . . .
C4 C 0.67208(18) 1.0741(4) 0.7869(5) 0.158(3) Uani 1 1 d . . . . .
H4A H 0.6810 1.1599 0.8389 0.189 Uiso 1 1 calc R U . . .
H4B H 0.6959 1.1095 0.7448 0.189 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O8 C9 121.43(17) . . ?
C14 O16 C17 117.9(2) . . ?
C15 C9 O8 116.71(19) . . ?
C15 C9 C10 122.4(2) . . ?
O8 C9 C10 120.91(19) . . ?
C2 C7 O8 117.4(2) . . ?
C2 C7 C6 124.0(2) . . ?
O8 C7 C6 118.6(2) . . ?
C9 C10 C12 116.9(2) . . ?
C9 C10 C11 117.7(2) . . ?
C12 C10 C11 125.5(2) . . ?
C7 C2 C1 121.2(2) . . ?
C7 C2 C3 120.6(2) . . ?
C1 C2 C3 118.2(2) . . ?
O16 C14 C13 125.1(2) . . ?
O16 C14 C15 114.8(2) . . ?
C13 C14 C15 120.1(2) . . ?
C9 C15 C14 119.4(2) . . ?
C9 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C12 C10 122.0(2) . . ?
C13 C12 H12 119.0 . . ?
C10 C12 H12 119.0 . . ?
O1 C1 C2 124.5(3) . . ?
O1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C11 C6 C7 119.7(2) . . ?
C11 C6 C5 124.8(2) . . ?
C7 C6 C5 115.4(2) . . ?
C6 C11 C10 121.6(2) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C4 C3 C2 113.1(2) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O16 C17 H17A 109.5 . . ?
O16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5A 107.6 . . ?
C6 C5 H5A 107.6 . . ?
C4 C5 H5B 107.6 . . ?
C6 C5 H5B 107.6 . . ?
H5A C5 H5B 107.0 . . ?
C5 C4 C3 125.7(3) . . ?
C5 C4 H4A 105.9 . . ?
C3 C4 H4A 105.9 . . ?
C5 C4 H4B 105.9 . . ?
C3 C4 H4B 105.9 . . ?
H4A C4 H4B 106.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O8 C7 1.370(3) . ?
O8 C9 1.373(3) . ?
O16 C14 1.360(3) . ?
O16 C17 1.427(3) . ?
O1 C1 1.219(3) . ?
C9 C15 1.368(3) . ?
C9 C10 1.390(3) . ?
C7 C2 1.357(3) . ?
C7 C6 1.444(3) . ?
C10 C12 1.391(3) . ?
C10 C11 1.433(3) . ?
C2 C1 1.438(3) . ?
C2 C3 1.499(4) . ?
C14 C13 1.384(3) . ?
C14 C15 1.384(3) . ?
C15 H15 0.9300 . ?
C13 C12 1.378(4) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C1 H1 0.9300 . ?
C6 C11 1.334(3) . ?
C6 C5 1.498(4) . ?
C11 H11 0.9300 . ?
C3 C4 1.463(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5 C4 1.318(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
