67Zn Solid-State and Single-Crystal NMR Spectroscopy and X-ray Crystal Structure of Zinc Formate Dihydrate
Andrew S. Lipton; Mark D. Smith; Richard D. Adams; Paul D. Ellis; Journal of the American Chemical Society 124 (2002) 410–414; doi:10.1021/ja011701e

data_4114575
_publ_section_title
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 67Zn Solid-State and Single-Crystal NMR Spectroscopy and X-ray Crystal
 Structure of Zinc Formate Dihydrate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              410
_journal_page_last               414
_journal_paper_doi               10.1021/ja011701e
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C4 H12 O12 Zn2 '
_chemical_formula_sum            'C4 H12 O12 Zn2'
_chemical_formula_weight         382.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.63(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.703(2)
_cell_length_b                   7.154(2)
_cell_length_c                   9.315(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      7.8
_cell_measurement_theta_min      3.6
_cell_volume                     574.8(2)
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.08846
_diffrn_orient_matrix_UB_12      0.08932
_diffrn_orient_matrix_UB_13      -0.00080
_diffrn_orient_matrix_UB_21      0.04216
_diffrn_orient_matrix_UB_22      0.04214
_diffrn_orient_matrix_UB_23      0.09984
_diffrn_orient_matrix_UB_31      0.06166
_diffrn_orient_matrix_UB_32      0.09903
_diffrn_orient_matrix_UB_33      -0.04206
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.10460
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1517
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        12.48
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_F_000             384.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.0000120(9)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.264
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/esd_max         0.0012
_refine_ls_shift/esd_mean        0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00164|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0572
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                1081
_reflns_number_total             1429
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja011701e.cif
_cod_data_source_block           C4H12O12Zn2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00164|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00164|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        574.9(2)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C4 H12 O12 Zn2 '
_cod_database_code               4114575