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_7706102
_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            'C49 H76 N12 O2 Zn4'
_chemical_formula_weight         1126.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-24 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    4474
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_details
;
  1 omega   -1.00   89.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6948   57.0000   90.0000 90

  2 omega   34.00   62.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6948  -99.0000  -60.0000 28

  3 omega  -29.00   23.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1167  -19.0000 -180.0000 52

  4 omega  -33.00   10.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1167  -77.0000 -150.0000 43

  5 omega    9.00   35.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6948   57.0000 -180.0000 26

  6 omega  -75.00  -30.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1167  -19.0000 -180.0000 45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14293
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.510
_diffrn_reflns_theta_min         2.891
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
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_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6309
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.1066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4890
_reflns_number_total             6309
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03026k2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706102
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_shelx_res_checksum              18861