Structural diversity of ethylzinc derivatives of 3,5-substituted pyrazoles.
Komorski, Szymon; Leszczyński, Michał K; Justyniak, Iwona; Lewiński, Janusz; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17388–17394; doi:10.1039/d0dt03026k

data_7706103
_publ_section_title
;
 Structural diversity of ethylzinc derivatives of 3,5-substituted
 pyrazoles.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17388
_journal_page_last               17394
_journal_paper_doi               10.1039/d0dt03026k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C32 H60 N4 O1.5 Zn2'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-20 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                72.50(6)
_cell_angle_beta                 88.38(8)
_cell_angle_gamma                69.64(3)
_cell_formula_units_Z            4
_cell_length_a                   11.89(2)
_cell_length_b                   15.35(2)
_cell_length_c                   22.38(5)
_cell_measurement_reflns_used    3602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.450
_cell_measurement_theta_min      0.327
_cell_volume                     3639(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
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_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '\k-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector \w scans'
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0692
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_max 0.986
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_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.19
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12182
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1088
_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^)+(0.1630P)^2^+43.2355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3109
_refine_ls_wR_factor_ref         0.3274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9301
_reflns_number_total             12182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03026k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H120 N8 O3 Zn4'
_cod_original_formula_weight         1311.15
_cod_original_formula_units_Z            2
_cod_database_code               7706103
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              57079