Tripraseodymium Chloride Bis(orthosilicate), Pr~3~(SiO~4~)~2~Cl
Guo, G.-C.; Wang, Y.-G.; Zhuang, J.-N.; Chen, J.-T.; Huang, J.-S.; Zhang, Q.-E.; Acta Crystallographica Section C 51 (1995) 2471–2473; doi:10.1107/S0108270195008390

data_2004217
_publ_section_title
;
 Tripraseodymium Chloride Bis(orthosilicate), Pr~3~(SiO~4~)~2~Cl
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2471
_journal_page_last               2473
_journal_paper_doi               10.1107/S0108270195008390
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Pr3 Cl1 Si2 O8'
_chemical_formula_sum            'Cl O8 Pr3 Si2'
_chemical_formula_weight         642.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_audit_creation_method           from_GCIF_by_our_laboratory
_cell_angle_alpha                90
_cell_angle_beta                 98.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.300(2)
_cell_length_b                   6.430(1)
_cell_length_c                   8.754(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     796.4(3)
_computing_cell_refinement       CONTROL
_computing_data_collection
'CONTROL (Molecular Structure Corporation, 1988)'
_computing_data_reduction
'Lorentz-polarization with MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'GCIF, local program'
_computing_structure_refinement  'LSFM in MolEN (Fair, 1990)'
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1948
_diffrn_reflns_theta_max         35.0
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.67
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   '\y scan and spherical'
_exptl_crystal_colour            'Pale green'
_exptl_crystal_density_diffrn    5.36
_exptl_crystal_description       Rectangle
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.63
_refine_diff_density_min         -2.64
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1438
_refine_ls_R_factor_obs          .0323
_refine_ls_shift/esd_max         0.0212
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0400
_reflns_number_observed          1438
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_reflns_observed_criterion       refl_observed_if_I_>3.0_\s(I)
_cod_data_source_file            br1101.cif
_cod_data_source_block           418-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' 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).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (146 times).

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

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        796.4(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Pr3 Cl1 Si2 O8'
_cod_database_code               2004217