The crystal structure of cesbronite, Cu~3~TeO~4~(OH)~4~: a novel sheet tellurate topology
Missen, O. P.; Mills, S. J.; Welch, M. D.; Spratt, J.; Rumsey, M. S.; Birch, W. D.; Brugger, J.; Acta Crystallographica Section B 74 (2018) 24–31; doi:10.1107/S205252061701647X

data_2108156
_publ_section_title
;
 The crystal structure of cesbronite, Cu~3~TeO~4~(OH)~4~: a novel sheet
 tellurate topology
;
_journal_coeditor_code           PS5066SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              24
_journal_page_last               31
_journal_paper_doi               10.1107/S205252061701647X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'Cu3 O8 Te H4'
_chemical_formula_sum            'Cu3 H4 O8 Te'
_chemical_formula_weight         446.22
_chemical_name_common            cesbronite
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-17 # Formatted by IUCr publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   2.93172(16)
_cell_length_b                   11.8414(6)
_cell_length_c                   8.6047(4)
_cell_measurement_reflns_used    857
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      31.1200
_cell_measurement_theta_min      5.8860
_cell_volume                     298.72(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies, Version
 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
;
_computing_data_collection
;CrysAlisPro, Agilent Technologies, Version
 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
;
_computing_data_reduction
;CrysAlisPro, Agilent Technologies, Version
 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(1)
_diffrn_detector_area_resol_mean 16.0869
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '1K CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            764
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.65
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multi-scan ABSPACK'
_exptl_crystal_colour            'translucent emerald green'
_exptl_crystal_density_diffrn    4.961
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.452
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0378P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                649
_reflns_number_total             763
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {03698beb-8e02-4eba-adc5-d29cf0296ec0}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            ps5066sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 2108156.cif.
;
_cod_database_code               2108156
_cod_database_fobs_code          2108156
_shelx_shelxl_version_number     2016/6
_cell_oxdiff_twin_number         2
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.802
_shelx_res_checksum              75499
_shelx_hkl_checksum              29156
_publcif_funding_html
;<span class="funder"><span class="fundref-name" data-id="">Museums Victoria (Australia)</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">scholarship</span> No. <span class="fundref-grant-id">'1854 Scholarship'</span> to <span class="fundref-grant-recipient">Owen Peter Missen</span></span>); </span><span class="funder"><span class="fundref-name" data-id="">Natural Environment Research Council (England)</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. <span class="fundref-grant-id">NE/M010848/1 </span> to <span class="fundref-grant-recipient">Chris J. Stanley</span></span>); </span><span class="funder"><span class="fundref-name" data-id="">The Ian Potter Foundation</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. <span class="fundref-grant-id">`tracking tellurium' </span> to <span class="fundref-grant-recipient">Stuart J Mills</span></span>).</span>
;