Crystal structure of a homoleptic zinc(II) complex based on bis(3,5-diisopropylpyrazol-1-yl)acetate
Elsberg, Josiah G.; Spiropulos, Nicholas G.; Colson, Adam C.; Brown, Eric C.; Acta Crystallographica Section E 74 (2018) 1259–1262; doi:10.1107/S2056989018011246

data_2242595
_publ_section_title
;
 Crystal structure of a homoleptic zinc(II) complex based on
 bis(3,5-diisopropylpyrazol-1-yl)acetate
;
_journal_coeditor_code           JJ2201
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1259
_journal_page_last               1262
_journal_paper_doi               10.1107/S2056989018011246
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Zn (C20 H31 N4 O2)2]'
_chemical_formula_moiety         'C40 H62 N8 O4 Zn'
_chemical_formula_sum            'C40 H62 N8 O4 Zn'
_chemical_formula_weight         784.35
_chemical_name_systematic
;
Bis[bis(3,5-diisopropylpyrazol-1-yl)acetato]zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9735(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.18060(10)
_cell_length_b                   16.9578(3)
_cell_length_c                   12.4534(2)
_cell_measurement_reflns_used    8352
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      20.389
_cell_measurement_theta_min      1.018
_cell_volume                     2134.06(6)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
WinGX (Farrugia, 2012) and ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Phi and Omega scan'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9825
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9234
_exptl_absorpt_correction_T_min  0.8598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO-SMN; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.6212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3881
_reflns_number_total             5072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jj2201sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2242595
_cod_database_fobs_code          2242595