Broadening the scope of high structural dimensionality nanomaterials using pyridine-based curcuminoids.
Rodríguez-Cid, Laura; Qian, Wenjie; Iribarra-Araya, Joseline; Etcheverry-Berríos, Álvaro; Martínez-Olmos, Eulalia; Choquesillo-Lazarte, Duane; Sañudo, Eva Carolina; Roubeau, Olivier; López-Periago, Ana María; González-Campo, Arántzazu; Planas, José G; Soler, Mònica; Domingo, Concepción; Aliaga-Alcalde, Núria; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7056–7064; doi:10.1039/d1dt00708d

data_7707278
_publ_section_title
;
 Broadening the scope of high structural dimensionality nanomaterials
 using pyridine-based curcuminoids.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7056
_journal_page_last               7064
_journal_paper_doi               10.1039/d1dt00708d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C34 H26 N6 O10 Zn2'
_chemical_formula_sum            'C34 H26 N6 O10 Zn2'
_chemical_formula_weight         809.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.0900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0611(3)
_cell_length_b                   14.0313(4)
_cell_length_c                   28.1117(8)
_cell_measurement_reflns_used    9087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.016
_cell_measurement_theta_min      2.621
_cell_volume                     3560.00(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34882
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.071
_diffrn_reflns_theta_max         25.071
_diffrn_reflns_theta_min         2.055
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1009 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.8444. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.643
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+6.1868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4435
_reflns_number_total             6303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00708d3.cif
_cod_data_source_block           3PyCCM_Zn
_cod_depositor_comments
'Adding full bibliography for 7707275--7707278.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7707278
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.872
_shelx_estimated_absorpt_t_min   0.849
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O49A-N48A = O47A-N48A = O50A-N48A
 1.25 with sigma of 0.02
 O49B-N48B = O47B-N48B = O50B-N48B
 1.25 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C42B, C39B, C37B, N41B, C40B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N41A, C40A, C37A, C38A, C39A, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36B, C35B, C33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33A, C36A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33B, C32B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C19, C19, C16, C16, C16, C21, C21, C21, C18, C18, C18, C17, C17, C17,
 N20, N20, N20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33B, O34B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O34A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O45, O45, O43, O43, N44, N44, N44, N44, O46, O46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O49A, O47A, N48A, O50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N48B, O50B, O49B, O47B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(O34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=
 Sof(H36B)=Sof(C37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=
 Sof(H40B)=Sof(N41B)=Sof(C42B)=Sof(H42B)=Sof(O47B)=Sof(N48B)=Sof(O49B)=
 Sof(O50B)=1-FVAR(1)
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(O34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=
 Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(H40A)=Sof(N41A)=Sof(C42A)=Sof(H42A)=Sof(O47A)=Sof(N48A)=Sof(O49A)=
 Sof(O50A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C32A(H32A), C32B(H32B), C35A(H35A), C35B(H35B),
 C36A(H36A), C36B(H36B), C38A(H38A), C38B(H38B), C39A(H39A), C39B(H39B),
 C40A(H40A), C40B(H40B), C42A(H42A), C42B(H42B)
;
_shelx_res_checksum              94114
_shelx_hkl_checksum              12041
_shelx_fab_checksum              41044
_olex2_submission_special_instructions 'No special instructions were received'