Multi-Technique Structural Analysis of Zinc Carboxylates (Soaps)
Wagner, Molly; Pigliapochi, Roberta; DI TULLIO, VALERIA; Catalano, Jaclyn; Zumbulyadis, Nicholas; Centeno, Silvia; Wang, Xiaoling; Chen, Kuizhi; Hung, Ivan; Gan, Zhehong; Dworzak, Michael; Yap, Glenn P. A.; Dybowski, Cecil; Dalton Transactions  (2023) –; doi:10.1039/D3DT00184A

data_7712770
_publ_section_title
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 Multi-Technique Structural Analysis of Zinc Carboxylates (Soaps)
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00184A
_journal_year                    2023
_chemical_formula_moiety         'C20 H38 O4 Zn'
_chemical_formula_sum            'C20 H38 O4 Zn'
_chemical_formula_weight         407.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-26
_audit_creation_method
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Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
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_audit_update_record
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2021-06-08 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 92.418(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7771(6)
_cell_length_b                   5.5309(4)
_cell_length_c                   24.5099(17)
_cell_measurement_reflns_used    6335
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      69.31
_cell_measurement_theta_min      3.61
_cell_volume                     1053.34(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6074
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.304
_diffrn_reflns_theta_min         3.610
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1567 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.8277.
The \l/2 correction factor is Not present.
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_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          1.432
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1839
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0337
_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^)+3.4092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                1822
_reflns_number_total             1839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00184a2.cif
_cod_data_source_block           cdyb007
_cod_database_code               7712770
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.186
_olex2_refinement_description
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1. Twinned data refinement
 Scales: 0.82(6)
 0.18(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
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_shelx_res_checksum              30072
_olex2_submission_special_instructions 'No special instructions were received'