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_7712768
_publ_section_title
;
 Multi-Technique Structural Analysis of Zinc Carboxylates (Soaps)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00184A
_journal_year                    2023
_chemical_formula_moiety         'C36 H66 O4 Zn'
_chemical_formula_sum            'C36 H66 O4 Zn'
_chemical_formula_weight         628.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-08 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.714(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   41.827(3)
_cell_length_b                   4.6881(3)
_cell_length_c                   9.2475(5)
_cell_measurement_reflns_used    7557
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.85
_cell_measurement_theta_min      3.17
_cell_volume                     1813.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21258
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.289
_diffrn_reflns_theta_min         2.113
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.5521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       rod
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.566
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
; 
 Flack x determined using 2250 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0761
_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^)+(0.1312P)^2^+1.6730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2016
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.780
_reflns_number_gt                5951
_reflns_number_total             6535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00184a2.cif
_cod_data_source_block           cdyb003a
_cod_original_cell_volume        1813.22(19)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7712768
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.552
_shelx_estimated_absorpt_t_max   0.898
_shelx_res_checksum              7559