Zirconium Oxalates: Zr(OH)<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>), (H<sub>11</sub>O<sub>5</sub>)<sub>2</sub>[Zr<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)<sub>5</sub>(H<sub>2</sub>O)<sub>4</sub>], and MM'[Zr(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]·<i>x</i>H<sub>2</sub>O with M and M' = Ammonium, Alkali Metal, and Hydroxonium Ion H<sub>2<i>n</i>+1</sub>O <sub> <i>n</i> </sub><sup>+</sup> (<i>n</i> = 2, 3, 4).
Thomas, Rudy; Devaux, Philippe; Rivenet, Murielle; Henry, Natacha; Abraham, Francis; ACS omega 5 (2020) 21260–21270; doi:10.1021/acsomega.0c03224

data_4517899
_publ_section_title
;
 Zirconium Oxalates: Zr(OH)<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>),
 (H<sub>11</sub>O<sub>5</sub>)<sub>2</sub>[Zr<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)<sub>5</sub>(H<sub>2</sub>O)<sub>4</sub>],
 and
 MM'[Zr(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]&#x00B7;<i>x</i>H<sub>2</sub>O
 with M and M' = Ammonium, Alkali Metal, and Hydroxonium Ion
 H<sub>2<i>n</i>+1</sub>O <sub> <i>n</i> </sub><sup>+</sup> (<i>n</i> = 2,
 3, 4).
;
_journal_issue                   33
_journal_name_full               'ACS omega'
_journal_page_first              21260
_journal_page_last               21270
_journal_paper_doi               10.1021/acsomega.0c03224
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C2 H2 O6 Zr'
_chemical_formula_weight         213.3
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.25(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.813(4)
_cell_length_b                   5.8882(14)
_cell_length_c                   6.7088(13)
_cell_measurement_temperature    293
_cell_volume                     445.9(2)
_diffrn_ambient_temperature      293
_diffrn_detector_type            Lynxeyeet
_diffrn_measurement_device_type  'bruker D8'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    20.01
_exptl_crystal_density_diffrn    3.1768
_exptl_crystal_F_000             408
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        119.994
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        5614
_pd_meas_scan_method             theta/theta
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.994
_pd_proc_2theta_range_min        10.962
_pd_proc_ls_background_function  '15 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0331
_pd_proc_ls_prof_wR_expected     0.0112
_pd_proc_ls_prof_wR_factor       0.0496
_pd_spec_size_axial              15
_pd_spec_size_equat              15
_pd_spec_size_thick              2
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.82
_refine_ls_goodness_of_fit_all   4.45
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    9
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.0499
_refine_ls_shift/su_mean         0.0030
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0600
_refine_ls_wR_factor_gt          0.0600
_cod_data_source_file            ao0c03224_si_002.cif
_cod_data_source_block           ZrOx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4517899--4517905.cif.
;
_cod_original_formula_sum        'C2 H2 O6 Zr1'
_cod_database_code               4517899