Crystal structure of catena-poly[diaqua-(μ2-tartrato-κ4 O,O′:O′′,O′′′)zinc(II)], C4H8O8Zn
Li, Mao-Chun; Zhang, Ji-Ren; Yuan, Shuang-Xing; Zhang, Dong; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1221–1222; doi:10.1515/ncrs-2020-0269

data_8105426
_publ_section_title
;
 Crystal structure of catena-poly[diaqua-(\m2-tartrato-\k4
 O,O&#x2032;:O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)zinc(II)],
 C4H8O8Zn
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1221
_journal_page_last               1222
_journal_paper_doi               10.1515/ncrs-2020-0269
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C4 H8 O8 Zn'
_chemical_formula_sum            'C4 H8 O8 Zn'
_chemical_formula_weight         249.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 98.954(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8031(2)
_cell_length_b                   13.0103(4)
_cell_length_c                   10.2425(3)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8753
_cell_measurement_theta_min      3.5471
_cell_volume                     763.89(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54) [1]
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54) [1]
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54) [1]
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)  [2]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)  [2]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)  [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details
;
  1 omega  -45.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642  -19.0000   30.0000 91

  2 omega   -3.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642   57.0000 -150.0000 90

  3 omega   68.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642 -178.0000    0.0000 26

  4 omega   -4.00   21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8892  -99.0000  150.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0892603000
_diffrn_orient_matrix_UB_12      -0.0019685000
_diffrn_orient_matrix_UB_13      -0.0400097000
_diffrn_orient_matrix_UB_21      0.0856211000
_diffrn_orient_matrix_UB_22      0.0035595000
_diffrn_orient_matrix_UB_23      0.0573635000
_diffrn_orient_matrix_UB_31      0.0024012000
_diffrn_orient_matrix_UB_32      -0.0543616000
_diffrn_orient_matrix_UB_33      0.0051728000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3499
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.939
_diffrn_reflns_theta_min         3.554
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0280P)^2^+0.5828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1473
_reflns_number_total             1750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0269_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105426
_chemical_oxdiff_formula         'C H O N Zn'
_chemical_oxdiff_usercomment     hjy11082502
_shelx_estimated_absorpt_t_max   0.626
_shelx_estimated_absorpt_t_min   0.524
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B), O8(H8A,H8B)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C2(H2A)
;
_olex2_submission_special_instructions 'No special instructions were received'