MoCu~3~TeO~7~Cl~2~·0.5H~2~O
Takagi, Rie; Fabienne Duc; Johnsson, Mats; molybdenum(VI) tricopper(II) tellurium(IV) heptaoxide dichloride hemihydrate; Acta Crystallographica Section C 62 (2006) i16–i18; doi:10.1107/S0108270106000679

data_2014307
_publ_section_title
;
 MoCu~3~TeO~7~Cl~2~&#x00B7;0.5H~2~O
;
_journal_coeditor_code           BC1088
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i16
_journal_page_last               i18
_journal_paper_doi               10.1107/S0108270106000679
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Mo Cu3 Te O7 Cl2, 0.5H2 O'
_chemical_formula_moiety         'C7 Cu3 Mo1 O7 Te1, 0.5H2 O'
_chemical_formula_sum            'C7 H Cu3 Mo O7.5 Te'
_chemical_formula_weight         606.07
_chemical_name_systematic
'molybdenum(VI) tricopper(II) tellurium(IV) heptaoxide dichloride hemihydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                81.75(4)
_cell_angle_beta                 85.76(3)
_cell_angle_gamma                86.18(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1393(15)
_cell_length_b                   6.386(2)
_cell_length_c                   12.005(3)
_cell_measurement_reflns_used    1691
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      1.9
_cell_volume                     463.8(2)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 1997)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13580
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.773
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.929
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0218P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                1677
_reflns_number_total             2214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1088.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C7 Cu3 H1 Mo1 O7.5 Te1'
_cod_database_code               2014307