Crystal structure of diaqua-bis(cinnamato-κ2 O,O′)zinc(II), C18H18ZnO6
Kang, Jaeun; Ok, Kang Min; Do, Junghwan; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 975–976; doi:10.1515/ncrs-2019-0194

data_8105909
_publ_section_title
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 Crystal structure of diaqua-bis(cinnamato-\k2 O,O&#x2032;)zinc(II),
 C18H18ZnO6
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_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              975
_journal_page_last               976
_journal_paper_doi               10.1515/ncrs-2019-0194
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C18 H18 O6 Zn'
_chemical_formula_weight         395.69
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 100.370(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7049(4)
_cell_length_b                   5.09430(10)
_cell_length_c                   14.3230(4)
_cell_measurement_reflns_used    185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.54
_cell_volume                     840.11(4)
_computing_cell_refinement       'Brucker XSCANS'
_computing_data_collection       'Brucker XSCANS[1]'
_computing_data_reduction        'Brucker SHELXTL'
_computing_molecular_graphics    'DIAMOND 4.5.2 [4]'
_computing_publication_material  pubCIF
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)[2,3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)[2,3]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \wscans
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6037
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         3.539
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.074(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0150P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0583
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                1959
_reflns_number_total             2052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0194_suppl.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               8105909
_shelx_res_checksum              9240
_shelx_hkl_checksum              24068
_publcif_funding_html
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