#------------------------------------------------------------------------------
#$Date: 2022-11-22 04:15:09 +0200 (Tue, 22 Nov 2022) $
#$Revision: 279454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/58/7245874.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_7245874
loop_
_publ_author_name
'Chatterjee, Sudeshna'
'Ta, Sabyasachi'
'Khanra, Somnath'
'Das, Debasis'
_publ_section_title
;
 Mo(vi) complexes of amide--imine conjugates for tuning the selectivity of
 fluorescence recognition of Y(iii) vs. Pb(ii)
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              33293
_journal_page_last               33303
_journal_paper_doi               10.1039/D2RA06035C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C20 H17 Mo N2 O5'
_chemical_formula_sum            'C20 H17 Mo N2 O5'
_chemical_formula_weight         461.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-09
_audit_creation_method
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-02-26 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7042(4)
_cell_length_b                   16.2189(8)
_cell_length_c                   14.9336(7)
_cell_volume                     1824.89(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48300
_diffrn_reflns_theta_full        29.1845
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.754
_exptl_crystal_density_diffrn    1.6789
_exptl_crystal_F_000             925.5323
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.8456
_refine_diff_density_min         -0.7718
_refine_diff_density_rms         0.0993
_refine_ls_d_res_high            0.7288
_refine_ls_d_res_low             8.1095
_refine_ls_goodness_of_fit_ref   1.0739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0739
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.0127
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0288P)²+1.9251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4175
_reflns_number_total             4945
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ra06035c2.cif
_cod_data_source_block           ddvf163
_cod_database_code               7245874
_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
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C20(H20a,H20b,H20c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
Mo Mo 0.69822(2) 0.696079(10) 0.497503(11) 0.01903(6) Uani 1.000000 .
O1 O 0.66375(19) 0.64863(8) 0.61686(9) 0.0222(3) Uani 1.000000 .
O2 O 0.6898(2) 0.68344(8) 0.36825(10) 0.0252(3) Uani 1.000000 .
O3 O 0.5870(2) 0.78609(9) 0.50356(10) 0.0275(3) Uani 1.000000 .
O4 O 0.9165(2) 0.71862(10) 0.53311(11) 0.0307(3) Uani 1.000000 .
O5 O 0.40801(19) 0.64454(9) 0.45631(10) 0.0256(3) Uani 1.000000 .
N1 N 0.7002(2) 0.51653(10) 0.56792(10) 0.0185(3) Uani 1.000000 .
N2 N 0.7274(2) 0.55975(10) 0.49076(10) 0.0174(3) Uani 1.000000 .
C1 C 0.6736(2) 0.56886(11) 0.63060(13) 0.0182(3) Uani 1.000000 .
C2 C 0.6487(2) 0.53816(12) 0.71986(12) 0.0192(4) Uani 1.000000 .
C3 C 0.5833(3) 0.59065(13) 0.77915(14) 0.0249(4) Uani 1.000000 .
H3 H 0.5563(3) 0.64650(13) 0.76275(14) 0.0298(5) Uiso 1.000000 R
C4 C 0.5581(3) 0.56029(15) 0.86213(15) 0.0314(5) Uani 1.000000 .
H4 H 0.5137(3) 0.59565(15) 0.90287(15) 0.0377(6) Uiso 1.000000 R
C5 C 0.5969(3) 0.47894(16) 0.88636(14) 0.0303(5) Uani 1.000000 .
H5 H 0.5782(3) 0.45918(16) 0.94347(14) 0.0363(6) Uiso 1.000000 R
C6 C 0.6629(3) 0.42563(14) 0.82854(14) 0.0263(4) Uani 1.000000 .
C7 C 0.6897(3) 0.45676(13) 0.74571(13) 0.0208(4) Uani 1.000000 .
H7 H 0.7372(3) 0.42170(13) 0.70583(13) 0.0249(4) Uiso 1.000000 R
C8 C 0.7058(4) 0.33737(17) 0.85474(18) 0.0402(6) Uani 1.000000 .
H8a H 0.698(3) 0.3041(3) 0.79926(18) 0.0604(9) Uiso 1.000000 GR
H8b H 0.8265(10) 0.3339(2) 0.8920(12) 0.0604(9) Uiso 1.000000 GR
H8c H 0.6213(17) 0.3166(4) 0.8901(12) 0.0604(9) Uiso 1.000000 GR
C9 C 0.7652(2) 0.51536(11) 0.42540(12) 0.0181(3) Uani 1.000000 .
H9 H 0.7755(2) 0.45746(11) 0.43465(12) 0.0217(4) Uiso 1.000000 R
C10 C 0.7927(2) 0.54776(12) 0.33937(12) 0.0176(3) Uani 1.000000 .
C11 C 0.7543(3) 0.62979(12) 0.31499(13) 0.0196(4) Uani 1.000000 .
C12 C 0.7746(3) 0.66041(13) 0.22901(14) 0.0229(4) Uani 1.000000 .
H12 H 0.7505(3) 0.71675(13) 0.21393(14) 0.0275(5) Uiso 1.000000 R
C13 C 0.8285(3) 0.60917(13) 0.16784(14) 0.0239(4) Uani 1.000000 .
H13 H 0.8413(3) 0.63044(13) 0.11029(14) 0.0286(5) Uiso 1.000000 R
C14 C 0.8661(2) 0.52494(13) 0.18810(13) 0.0208(4) Uani 1.000000 .
C15 C 0.9170(3) 0.47206(14) 0.12260(14) 0.0265(4) Uani 1.000000 .
H15 H 0.9258(3) 0.49352(14) 0.06452(14) 0.0318(5) Uiso 1.000000 R
C16 C 0.9537(3) 0.39066(14) 0.14153(15) 0.0291(5) Uani 1.000000 .
H16 H 0.9877(3) 0.35578(14) 0.09706(15) 0.0349(5) Uiso 1.000000 R
C17 C 0.9406(3) 0.35926(14) 0.22734(15) 0.0270(4) Uani 1.000000 .
H17 H 0.9665(3) 0.30278(14) 0.24077(15) 0.0324(5) Uiso 1.000000 R
C18 C 0.8908(3) 0.40880(12) 0.29242(13) 0.0224(4) Uani 1.000000 .
H18 H 0.8835(3) 0.38608(12) 0.35016(13) 0.0269(5) Uiso 1.000000 R
C19 C 0.8503(2) 0.49290(12) 0.27469(12) 0.0183(4) Uani 1.000000 .
C20 C 0.2547(4) 0.69313(17) 0.4342(3) 0.0549(9) Uani 1.000000 .
H20a H 0.2258(19) 0.7150(12) 0.4905(3) 0.0824(13) Uiso 1.000000 GR
H20b H 0.2754(11) 0.7390(9) 0.3950(14) 0.0824(13) Uiso 1.000000 GR
H20c H 0.1558(8) 0.6594(4) 0.4018(15) 0.0824(13) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O2 Mo O1 149.77(6) . . ?
O3 Mo O1 96.89(6) . . ?
O3 Mo O2 103.41(7) . . ?
O4 Mo O1 96.35(7) . . ?
O4 Mo O2 99.26(7) . . ?
O4 Mo O3 105.99(8) . . ?
O5 Mo O1 78.51(6) . . ?
O5 Mo O2 82.45(6) . . ?
O5 Mo O3 81.78(6) . . ?
O5 Mo O4 171.28(6) . . ?
N2 Mo O1 72.13(6) . . ?
N2 Mo O2 80.32(6) . . ?
N2 Mo O3 155.41(7) . . ?
N2 Mo O4 97.21(7) . . ?
N2 Mo O5 74.57(5) . . ?
C1 O1 Mo 120.22(12) . . ?
C11 O2 Mo 136.27(13) . . ?
C20 O5 Mo 124.88(15) . . ?
C1 N1 N2 109.62(15) . . ?
N1 N2 Mo 115.19(11) . . ?
C9 N2 Mo 128.85(13) . . ?
C9 N2 N1 115.96(15) . . ?
N1 C1 O1 122.70(17) . . ?
C2 C1 O1 117.50(16) . . ?
C2 C1 N1 119.78(17) . . ?
C3 C2 C1 120.03(18) . . ?
C7 C2 C1 120.44(17) . . ?
C7 C2 C3 119.54(18) . . ?
C4 C3 C2 119.2(2) . . ?
C5 C4 C3 120.7(2) . . ?
C6 C5 C4 121.15(19) . . ?
C7 C6 C5 117.9(2) . . ?
C8 C6 C5 121.3(2) . . ?
C8 C6 C7 120.8(2) . . ?
C6 C7 C2 121.55(19) . . ?
C10 C9 N2 124.51(17) . . ?
C11 C10 C9 121.12(17) . . ?
C19 C10 C9 119.45(17) . . ?
C19 C10 C11 119.30(17) . . ?
C10 C11 O2 123.24(17) . . ?
C12 C11 O2 115.77(17) . . ?
C12 C11 C10 120.93(18) . . ?
C13 C12 C11 120.07(18) . . ?
C14 C13 C12 121.50(18) . . ?
C15 C14 C13 120.68(18) . . ?
C19 C14 C13 119.64(18) . . ?
C19 C14 C15 119.68(19) . . ?
C16 C15 C14 121.13(19) . . ?
C17 C16 C15 119.2(2) . . ?
C18 C17 C16 121.2(2) . . ?
C19 C18 C17 120.99(19) . . ?
C14 C19 C10 118.54(17) . . ?
C18 C19 C10 123.67(17) . . ?
C18 C19 C14 117.79(18) . . ?
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
Mo O1 2.0093(14) . ?
Mo O2 1.9286(14) . ?
Mo O3 1.7046(15) . ?
Mo O4 1.6945(15) . ?
Mo O5 2.3456(14) . ?
Mo N2 2.2269(16) . ?
O1 C1 1.310(2) . ?
O2 C11 1.342(2) . ?
O5 C20 1.401(3) . ?
N1 N2 1.401(2) . ?
N1 C1 1.311(2) . ?
N2 C9 1.294(2) . ?
C1 C2 1.472(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.391(3) . ?
C6 C8 1.503(3) . ?
C9 C10 1.444(2) . ?
C10 C11 1.395(3) . ?
C10 C19 1.449(3) . ?
C11 C12 1.415(3) . ?
C12 C13 1.363(3) . ?
C13 C14 1.416(3) . ?
C14 C15 1.417(3) . ?
C14 C19 1.422(3) . ?
C15 C16 1.367(3) . ?
C16 C17 1.402(3) . ?
C17 C18 1.376(3) . ?
C18 C19 1.412(3) . ?
