Crystal structure of diaqua-bis(3,3-dimethylacrylato-κ2 O,O′)zinc(II), C10H18ZnO6
Kang, Jaeun; Ok, Kang Min; Do, Junghwan; Zeitschrift für Kristallographie - New Crystal Structures 234 (2018) 139–140; doi:10.1515/ncrs-2018-0235

data_8105568
_publ_section_title
;
 Crystal structure of diaqua-bis(3,3-dimethylacrylato-\k2
 O,O&#x2032;)zinc(II), C10H18ZnO6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              139
_journal_page_last               140
_journal_paper_doi               10.1515/ncrs-2018-0235
_journal_volume                  234
_journal_year                    2018
_chemical_formula_sum            'C10 H18 O6 Zn'
_chemical_formula_weight         299.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.3500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0730(2)
_cell_length_b                   5.52600(10)
_cell_length_c                   10.8410(2)
_cell_measurement_reflns_used    218
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.87
_cell_volume                     652.56(2)
_computing_cell_refinement       'Brucker XSCANS'
_computing_data_collection       'Brucker XSCANS'
_computing_data_reduction        'Brucker SHELXTL'
_computing_molecular_graphics    'DIAMOND 4.5.2 [3]'
_computing_publication_material  pubCIF
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018) [2]'
_computing_structure_solution    'SHELX97 (Sheldrick, 1990) [1]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \wscans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7022
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         1.870
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       rod
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.693
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0565P)^2^+0.1704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1473
_reflns_number_total             1629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0235_suppl.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               8105568
_shelx_estimated_absorpt_t_min   0.2488
_shelx_estimated_absorpt_t_max   0.3039