#------------------------------------------------------------------------------
#$Date: 2021-12-13 11:17:06 +0100 (lun 13 de dic de 2021) $
#$Revision: 271360 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/56/1565692.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_1565692
loop_
_publ_author_name
'Chandra, Rukhmani'
'Manna, Amit Kumar'
'Sahu, Meman'
'Rout, Kalyani'
'Patra, Goutam K.'
_publ_section_title
;
 Simple salicylaldimine-functionalized dipodal bis Schiff base chromogenic
 and fluorogenic chemosensors for selective and sensitive detection of
 Al3+ and Cr3+
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119192
_journal_paper_doi               10.1016/j.ica.2019.119192
_journal_volume                  499
_journal_year                    2020
_chemical_formula_moiety         'C28 H24 N2 O5'
_chemical_formula_sum            'C28 H24 N2 O5'
_chemical_formula_weight         468.49
_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
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 91.634(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3630(12)
_cell_length_b                   7.5405(6)
_cell_length_c                   19.6174(15)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      32.270
_cell_measurement_theta_min      2.653
_cell_volume                     2271.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      102.91
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15672
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.270
_diffrn_reflns_theta_min         2.653
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0636
_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)+(0.0982P)²+2.1608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.2018
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2810
_reflns_number_total             3896
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-499-119192.cif
_cod_data_source_block           mo_gautamrc23270218_0m_a
_cod_database_code               1565692
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C008(H008), C009(H009), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H)
2.b Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C)
2.c Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O001 O 0.71436(8) 0.52487(14) 0.58848(6) 0.0266(3) Uani 1 1 d . . . . .
H001 H 0.693038 0.479602 0.552614 0.040 Uiso 1 1 calc GR . . . .
O002 O 0.500000 0.1259(2) 0.250000 0.0269(4) Uani 1 2 d S T P . .
O003 O 0.78281(8) 0.71233(15) 0.68966(6) 0.0285(3) Uani 1 1 d . . . . .
N004 N 0.62036(9) 0.51159(17) 0.47659(6) 0.0230(3) Uani 1 1 d . . . . .
C005 C 0.58539(10) 0.4163(2) 0.41984(7) 0.0217(3) Uani 1 1 d . . . . .
C006 C 0.62804(10) 0.2623(2) 0.40069(8) 0.0240(3) Uani 1 1 d . . . . .
H006 H 0.677097 0.222169 0.426939 0.029 Uiso 1 1 calc R . . . .
C007 C 0.48114(10) 0.3726(2) 0.32716(7) 0.0232(3) Uani 1 1 d . . . . .
H007 H 0.429765 0.407843 0.302671 0.028 Uiso 1 1 calc R . . . .
C008 C 0.51015(10) 0.4689(2) 0.38323(7) 0.0228(3) Uani 1 1 d . . . . .
H008 H 0.478986 0.570974 0.397005 0.027 Uiso 1 1 calc R . . . .
C009 C 0.60003(10) 0.1661(2) 0.34373(8) 0.0245(3) Uani 1 1 d . . . . .
H009 H 0.630223 0.062320 0.330445 0.029 Uiso 1 1 calc R . . . .
C00A C 0.69536(10) 0.69926(19) 0.58981(7) 0.0218(3) Uani 1 1 d . . . . .
C00B C 0.52725(10) 0.2241(2) 0.30659(7) 0.0223(3) Uani 1 1 d . . . . .
C00C C 0.64308(10) 0.7816(2) 0.53927(8) 0.0232(3) Uani 1 1 d . . . . .
C00D C 0.72980(10) 0.8016(2) 0.64414(8) 0.0229(3) Uani 1 1 d . . . . .
C00E C 0.60916(10) 0.6803(2) 0.48123(8) 0.0253(3) Uani 1 1 d . . . . .
H00E H 0.577840 0.740390 0.445739 0.030 Uiso 1 1 calc R . . . .
C00F C 0.70884(11) 0.9793(2) 0.64879(9) 0.0278(3) Uani 1 1 d . . . . .
H00F H 0.730834 1.047346 0.686207 0.033 Uiso 1 1 calc R . . . .
C00G C 0.62359(12) 0.9628(2) 0.54437(9) 0.0300(4) Uani 1 1 d . . . . .
H00G H 0.588276 1.018601 0.510101 0.036 Uiso 1 1 calc R . . . .
C00H C 0.65549(12) 1.0595(2) 0.59882(9) 0.0323(4) Uani 1 1 d . . . . .
H00H H 0.641239 1.181620 0.602563 0.039 Uiso 1 1 calc R . . . .
C00I C 0.83354(12) 0.8192(2) 0.73629(8) 0.0314(4) Uani 1 1 d . . . . .
H00A H 0.861990 0.914307 0.711204 0.047 Uiso 1 1 calc GR . . . .
H00B H 0.877870 0.745332 0.759326 0.047 Uiso 1 1 calc GR . . . .
H00C H 0.795450 0.870894 0.770243 0.047 Uiso 1 1 calc GR . . . .
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
C00B O002 C00B 115.57(16) 2_655 .
C00D O003 C00I 116.28(13) . .
C00E N004 C005 120.51(13) . .
C006 C005 N004 117.67(13) . .
C006 C005 C008 119.08(13) . .
C008 C005 N004 123.25(14) . .
C009 C006 C005 121.03(13) . .
C008 C007 C00B 119.91(13) . .
C007 C008 C005 120.19(14) . .
C00B C009 C006 118.95(14) . .
O001 C00A C00C 122.56(13) . .
O001 C00A C00D 118.24(13) . .
C00C C00A C00D 119.19(14) . .
O002 C00B C007 121.11(13) . .
C009 C00B O002 118.14(13) . .
C009 C00B C007 120.70(14) . .
C00A C00C C00E 120.37(14) . .
C00G C00C C00A 119.99(14) . .
C00G C00C C00E 119.65(14) . .
O003 C00D C00A 115.35(13) . .
O003 C00D C00F 124.73(14) . .
C00F C00D C00A 119.92(14) . .
N004 C00E C00C 121.91(14) . .
C00D C00F C00H 120.44(15) . .
C00H C00G C00C 120.05(15) . .
C00G C00H C00F 120.36(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O001 C00A 1.3474(18) .
O002 C00B 1.3890(16) .
O002 C00B 1.3890(16) 2_655
O003 C00D 1.3685(18) .
O003 C00I 1.4326(19) .
N004 C005 1.4176(18) .
N004 C00E 1.287(2) .
C005 C006 1.391(2) .
C005 C008 1.400(2) .
C006 C009 1.390(2) .
C007 C008 1.381(2) .
C007 C00B 1.391(2) .
C009 C00B 1.388(2) .
C00A C00C 1.403(2) .
C00A C00D 1.407(2) .
C00C C00E 1.455(2) .
C00C C00G 1.403(2) .
C00D C00F 1.381(2) .
C00F C00H 1.397(2) .
C00G C00H 1.372(2) .
