#------------------------------------------------------------------------------
#$Date: 2023-12-01 14:09:44 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704574.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_7704574
loop_
_publ_author_name
'Chakraborty, Sujaya'
'Lohar, Somenath'
'Dhara, Koushik'
'Ghosh, Raktim'
'Dam, Somasri'
'Zangrando, Ennio'
'Chattopadhyay, Pabitra'
_publ_section_title
;
 A new half-condensed Schiff base platform: structures and sensing of
 Zn²⁺ and H₂PO₄⁻ ions in an
 aqueous medium.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8991
_journal_page_last               9001
_journal_paper_doi               10.1039/d0dt01594f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C21 H19 N2 O2'
_chemical_formula_weight         331.38
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.708(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0146(5)
_cell_length_b                   7.3894(3)
_cell_length_c                   14.6908(5)
_cell_measurement_reflns_used    3591
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      3.25
_cell_volume                     1702.31(11)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'Ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26400
_diffrn_reflns_theta_full        26.70
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             700
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0946P)²+0.3286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                2225
_reflns_number_total             3591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01594f2.cif
_cod_data_source_block           pb_74
_cod_depositor_comments
'Adding full bibliography for 7704574--7704575.cif.'
_cod_original_cell_volume        1702.31(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.14290(10) 0.7750(3) -0.10049(11) 0.0927(5) Uani 1 1 d . . .
O2 O 0.05944(8) 0.8205(2) 0.10794(9) 0.0671(4) Uani 1 1 d . . .
H1 H 0.0970 0.8408 0.1537 0.101 Uiso 1 1 calc R . .
N1 N 0.12419(9) 0.9066(2) 0.27891(10) 0.0569(4) Uani 1 1 d . . .
N2 N 0.27669(10) 1.0150(2) 0.24468(11) 0.0702(5) Uani 1 1 d . . .
H13 H 0.2299 1.0523 0.2102 0.084 Uiso 1 1 calc R . .
C1 C -0.08398(14) 0.7863(3) -0.03558(14) 0.0753(6) Uani 1 1 d . . .
H2 H -0.0302 0.7566 -0.0458 0.090 Uiso 1 1 calc R . .
C2 C -0.08993(11) 0.8426(2) 0.05801(12) 0.0565(4) Uani 1 1 d . . .
C7 C -0.01703(11) 0.8603(2) 0.12737(12) 0.0524(4) Uani 1 1 d . . .
C6 C -0.02514(11) 0.9184(2) 0.21635(12) 0.0519(4) Uani 1 1 d . . .
C9 C 0.04845(12) 0.9376(2) 0.29049(12) 0.0559(4) Uani 1 1 d . . .
H8 H 0.0406 0.9737 0.3488 0.067 Uiso 1 1 calc R . .
C10 C 0.19488(12) 0.9132(2) 0.35439(12) 0.0582(5) Uani 1 1 d . . .
C15 C 0.27327(12) 0.9629(3) 0.33483(13) 0.0616(5) Uani 1 1 d . . .
C16 C 0.34857(11) 1.0127(3) 0.20467(13) 0.0615(5) Uani 1 1 d . . .
C17 C 0.41135(13) 0.8829(3) 0.22706(16) 0.0778(6) Uani 1 1 d . . .
H14 H 0.4069 0.7944 0.2708 0.093 Uiso 1 1 calc R . .
C18 C 0.48078(14) 0.8840(4) 0.18457(17) 0.0884(7) Uani 1 1 d . . .
H15 H 0.5235 0.7978 0.2010 0.106 Uiso 1 1 calc R . .
C19 C 0.48729(14) 1.0101(4) 0.11888(16) 0.0889(8) Uani 1 1 d . . .
H16 H 0.5343 1.0107 0.0907 0.107 Uiso 1 1 calc R . .
C3 C -0.16945(12) 0.8796(3) 0.07844(14) 0.0613(5) Uani 1 1 d . . .
H3 H -0.2177 0.8667 0.0316 0.074 Uiso 1 1 calc R . .
C4 C -0.17938(12) 0.9344(3) 0.16480(14) 0.0603(5) Uani 1 1 d . . .
C5 C -0.10596(12) 0.9531(2) 0.23242(13) 0.0573(5) Uani 1 1 d . . .
H4 H -0.1111 0.9909 0.2914 0.069 Uiso 1 1 calc R . .
C21 C 0.35592(12) 1.1393(3) 0.13749(13) 0.0669(5) Uani 1 1 d . . .
H18 H 0.3142 1.2276 0.1213 0.080 Uiso 1 1 calc R . .
C20 C 0.42430(14) 1.1355(4) 0.09464(15) 0.0813(6) Uani 1 1 d . . .
H17 H 0.4278 1.2195 0.0484 0.098 Uiso 1 1 calc R . .
C14 C 0.34434(14) 0.9632(3) 0.40700(15) 0.0771(6) Uani 1 1 d . . .
H12 H 0.3969 1.0004 0.3960 0.093 Uiso 1 1 calc R . .
C13 C 0.33740(18) 0.9087(4) 0.49489(16) 0.0891(7) Uani 1 1 d . . .
H11 H 0.3857 0.9070 0.5423 0.107 Uiso 1 1 calc R . .
C12 C 0.26010(17) 0.8566(4) 0.51367(15) 0.0839(7) Uani 1 1 d . . .
H10 H 0.2561 0.8195 0.5731 0.101 Uiso 1 1 calc R . .
C11 C 0.18929(14) 0.8601(3) 0.44376(14) 0.0704(5) Uani 1 1 d . . .
H9 H 0.1367 0.8266 0.4561 0.084 Uiso 1 1 calc R . .
C8 C -0.26608(13) 0.9729(3) 0.18454(18) 0.0806(6) Uani 1 1 d . . .
H6 H -0.2960 1.0550 0.1386 0.121 Uiso 1 1 calc R . .
H5 H -0.2600 1.0264 0.2451 0.121 Uiso 1 1 calc R . .
H7 H -0.2976 0.8620 0.1825 0.121 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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 O2 H1 109.5 . . ?
C9 N1 C10 121.26(16) . . ?
C15 N2 C16 126.39(16) . . ?
C15 N2 H13 116.8 . . ?
C16 N2 H13 116.8 . . ?
O1 C1 C2 125.3(2) . . ?
O1 C1 H2 117.4 . . ?
C2 C1 H2 117.4 . . ?
C7 C2 C3 119.44(17) . . ?
C7 C2 C1 120.78(17) . . ?
C3 C2 C1 119.78(17) . . ?
O2 C7 C2 119.27(16) . . ?
O2 C7 C6 121.57(15) . . ?
C2 C7 C6 119.16(16) . . ?
C5 C6 C7 118.71(17) . . ?
C5 C6 C9 120.14(16) . . ?
C7 C6 C9 121.14(16) . . ?
N1 C9 C6 122.30(16) . . ?
N1 C9 H8 118.8 . . ?
C6 C9 H8 118.8 . . ?
C11 C10 C15 120.17(18) . . ?
C11 C10 N1 122.38(18) . . ?
C15 C10 N1 117.29(16) . . ?
C14 C15 N2 122.81(19) . . ?
C14 C15 C10 118.43(18) . . ?
N2 C15 C10 118.74(16) . . ?
C17 C16 C21 118.51(19) . . ?
C17 C16 N2 122.10(19) . . ?
C21 C16 N2 119.33(17) . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H14 119.9 . . ?
C18 C17 H14 119.9 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H15 119.7 . . ?
C17 C18 H15 119.7 . . ?
C18 C19 C20 119.5(2) . . ?
C18 C19 H16 120.3 . . ?
C20 C19 H16 120.3 . . ?
C4 C3 C2 122.67(18) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.91(17) . . ?
C3 C4 C8 121.32(19) . . ?
C5 C4 C8 121.77(19) . . ?
C4 C5 C6 123.10(17) . . ?
C4 C5 H4 118.5 . . ?
C6 C5 H4 118.5 . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H18 119.8 . . ?
C16 C21 H18 119.8 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H17 119.6 . . ?
C21 C20 H17 119.6 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H12 119.8 . . ?
C15 C14 H12 119.8 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H11 119.5 . . ?
C14 C13 H11 119.5 . . ?
C11 C12 C13 119.1(2) . . ?
C11 C12 H10 120.4 . . ?
C13 C12 H10 120.4 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H9 119.6 . . ?
C10 C11 H9 119.6 . . ?
C4 C8 H6 109.5 . . ?
C4 C8 H5 109.5 . . ?
H6 C8 H5 109.5 . . ?
C4 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
H5 C8 H7 109.5 . . ?
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
O1 C1 1.201(2) . ?
O2 C7 1.345(2) . ?
O2 H1 0.8200 . ?
N1 C9 1.279(2) . ?
N1 C10 1.416(2) . ?
N2 C15 1.391(2) . ?
N2 C16 1.395(2) . ?
N2 H13 0.8600 . ?
C1 C2 1.458(3) . ?
C1 H2 0.9300 . ?
C2 C7 1.391(2) . ?
C2 C3 1.393(2) . ?
C7 C6 1.407(2) . ?
C6 C5 1.386(2) . ?
C6 C9 1.440(2) . ?
C9 H8 0.9300 . ?
C10 C11 1.390(3) . ?
C10 C15 1.393(3) . ?
C15 C14 1.389(3) . ?
C16 C17 1.380(3) . ?
C16 C21 1.382(3) . ?
C17 C18 1.381(3) . ?
C17 H14 0.9300 . ?
C18 C19 1.360(4) . ?
C18 H15 0.9300 . ?
C19 C20 1.363(3) . ?
C19 H16 0.9300 . ?
C3 C4 1.371(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 C8 1.502(3) . ?
C5 H4 0.9300 . ?
C21 C20 1.370(3) . ?
C21 H18 0.9300 . ?
C20 H17 0.9300 . ?
C14 C13 1.378(3) . ?
C14 H12 0.9300 . ?
C13 C12 1.377(3) . ?
C13 H11 0.9300 . ?
C12 C11 1.367(3) . ?
C12 H10 0.9300 . ?
C11 H9 0.9300 . ?
C8 H6 0.9600 . ?
C8 H5 0.9600 . ?
C8 H7 0.9600 . ?
