Cu~3~Er(SeO~3~)~2~O~2~Cl, the Erbium Analogue of Francisite
Berrigan, R.; Gatehouse, B. M.; Acta Crystallographica Section C 52 (1996) 496–497; doi:10.1107/S0108270195014120

data_2004654
_publ_contact_author
;
     Dr Bryan M. Gatehouse
     Chemistry Department
     Monash University
     Clayton, Vic.
     Australia   3168
;
_publ_section_title
;
 Cu~3~Er(SeO~3~)~2~O~2~Cl, the Erbium Analogue of Francisite
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              496
_journal_page_last               497
_journal_paper_doi               10.1107/S0108270195014120
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Cu3 Er1 (SeO3)2 O2 Cl1'
_chemical_formula_sum            'Cl Cu3 Er O8 Se2'
_chemical_formula_weight         679.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.299(1)
_cell_length_b                   9.432(3)
_cell_length_c                   6.967(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      6
_cell_volume                     413.92(19)
_computing_cell_refinement       'Philips PW1100 software'
_computing_data_collection       'Philips PW1100 software'
_computing_data_reduction        'Philips PW1100 software'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            744
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    26.97
_exptl_absorpt_correction_T_max  0.7149
_exptl_absorpt_correction_T_min  0.3232
_exptl_absorpt_correction_type
'SHELXTL-Plus (Sheldrick, 1991) from crystal shape'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'good quality tabular'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.0625
_exptl_crystal_size_min          0.0125
_refine_diff_density_max         '2.17 vicinity erbium'
_refine_diff_density_min         '-1.98 vicinity erbium'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.98
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         482
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.015
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F)+ 0.0096F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          482
_reflns_number_total             744
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            oh1088.cif
_cod_data_source_block           erfran
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_refinement_flags' value 'd' changed to 'D' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+ 0.0096F^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^(F)+
0.0096F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        413.92(2)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'Cu3 Er1 Se2 O8 Cl1'
_cod_database_code               2004654