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_7707277
_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         'C17 H13 N2 O2 Zn0.5'
_chemical_formula_sum            'C17 H13 N2 O2 Zn0.5'
_chemical_formula_weight         309.98
_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
_audit_creation_date             2017-10-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.462(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5539(12)
_cell_length_b                   20.3868(18)
_cell_length_c                   9.5213(8)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      4.00
_cell_volume                     2824.1(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Single-axis Bruker MD2M diffractometer'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_detector       'Dectris PILATUS 6M'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82654
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13947
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        29.480
_diffrn_reflns_theta_max         29.480
_diffrn_reflns_theta_min         4.002
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1330 before and 0.0788 after correction. The Ratio of minimum to maximum transmission is 0.5364. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0810
_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/[\s^2^(Fo^2^)+(0.0371P)^2^+20.6646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2172
_reflns_number_total             2377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00708d3.cif
_cod_data_source_block           ZnPyCCM
_cod_depositor_comments
'Adding full bibliography for 7707275--7707278.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C17 H13 N2 O2 Zn0.50'
_cod_database_code               7707277
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21)
;
_shelx_res_checksum              14456
_shelx_hkl_checksum              73842
_olex2_submission_special_instructions 'No special instructions were received'