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_7707275
_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         'C19 H19 N2 O3 Zn, N O3, C2 H6 O'
_chemical_formula_sum            'C21 H25 N3 O7 Zn'
_chemical_formula_weight         496.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   9.980
_cell_measurement_reflns_used    797
_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  'MD2M (Arinax)'
_diffrn_measurement_method       'Phi scan'
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_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43011
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        25.949
_diffrn_reflns_theta_max         34.071
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'XALOC Beamline ALBA Cells'
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XIA2: XSCALE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.788
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_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details
;
 Flack x determined using 2968 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.069(2)
_refine_ls_extinction_coef       0.137(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      86.411
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0437P)^2^+0.4582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                6817
_reflns_number_total             6885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00708d3.cif
_cod_data_source_block           PYCE32_0
_cod_depositor_comments
'Adding full bibliography for 7707275--7707278.cif.'
_cod_original_cell_volume        2299.4
_cod_database_code               7707275
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details   XSCALE
_shelx_res_checksum              20649
_shelx_hkl_checksum              96572