Synthesis of alkynyl cyclopropa[<i>c</i>]coumarins <i>via</i> propargyl sulfonium salts as C1 synthons.
Chandrasekar, Lavanya; Hsieh, Yun-Zhen; Chou, Hao-Tse; Huang, Yu-Chen; Liu, Wei-Min; Organic & biomolecular chemistry 22 (2024) 9219–9230; doi:10.1039/d4ob01089b

data_7160121
_publ_section_title
;
 Synthesis of alkynyl cyclopropa[<i>c</i>]coumarins <i>via</i> propargyl
 sulfonium salts as C1 synthons.
;
_journal_issue                   47
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9219
_journal_page_last               9230
_journal_paper_doi               10.1039/d4ob01089b
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C228 H246 N12 Nd3 O51 Zn6'
_chemical_formula_weight         4795.31
_chemical_name_systematic        'Zn-Nd nanoring'
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2hk3fm
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-11-26 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                72.391(2)
_cell_angle_beta                 67.651(3)
_cell_angle_gamma                78.986(3)
_cell_formula_units_Z            2
_cell_length_a                   24.3982(8)
_cell_length_b                   26.1290(7)
_cell_length_c                   27.8953(5)
_cell_measurement_reflns_used    41578
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      30.2892
_cell_measurement_theta_min      1.2377
_cell_volume                     15618.4(8)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2012
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            54659
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4932
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         2.126
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2695
_refine_ls_number_reflns         54659
_refine_ls_number_restraints     1808
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                31006
_reflns_number_total             54659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ob01089b2.cif
_cod_data_source_block           ZnNd-nanoring
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160121--7160122.cif.
;
_cod_original_cell_volume        15618.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7160121