Structural Diversity of Ethylzinc Carboxylates
Grala, Agnieszka; Wolska-Pietkiewicz, Małgorzata; Wojewódzka, Anna; Dabergut, Monika; Justyniak, Iwona; Lewiński, Janusz; Organometallics 34 (2015) 4959–; doi:10.1021/acs.organomet.5b00557

data_4087741
_publ_section_title
;
 Structural Diversity of Ethylzinc Carboxylates
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_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4959
_journal_paper_doi               10.1021/acs.organomet.5b00557
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C52 H112 O32 P6 Zn9'
_chemical_formula_weight         2023.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                84.528(3)
_cell_angle_beta                 87.895(3)
_cell_angle_gamma                87.626(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0165(3)
_cell_length_b                   17.6627(5)
_cell_length_c                   19.5979(8)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8680
_cell_measurement_theta_min      3.5710
_cell_volume                     4134.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -66.00  -39.00   1.0000   58.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5002  -57.0000 -150.0000 27

  2 omega   12.00   49.00   1.0000   58.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5002   77.0000  150.0000 37

  3 omega  -47.00  -15.00   1.0000   58.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5002   77.0000  150.0000 32

  4 omega  -28.00   16.00   1.0000   58.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5002  -83.0000  -62.0000 44

  5 omega  -51.00   39.00   1.0000   58.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783  -37.0000  150.0000 90

  6 omega  -44.00  -17.00   1.0000   58.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783  -77.0000    0.0000 27

  7 omega  -39.00   46.00   1.0000   58.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783  -37.0000 -120.0000 85

  8 omega   -5.00   40.00   1.0000   58.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783  -99.0000  120.0000 45

  9 omega    3.00   55.00   1.0000   58.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783   57.0000  -90.0000 52

 10 omega  -20.00   61.00   1.0000   58.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783  -99.0000   60.0000 81

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30576
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.022
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         13482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9454
_reflns_number_total             13482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00557_si_001.cif
_cod_data_source_block           comp_5
_cod_database_code               4087741
_cell_oxdiff_twin_number         2
_exptl_absorpt_special_details
;
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.
;
_diffrn_oxdiff_twin_integration_method simultaneous
_shelxl_version_number           2014/6
_shelx_res_checksum              36747
_shelx_hkl_checksum
'62788 ===================================end'