Refinement of the Superstructure of <i>C</i>-Type Chromium(III) Tris(metaphosphate), Cr(PO~3~)~3~
Gruss, M.; Glaum, R.; Acta Crystallographica Section C 52 (1996) 2647–2650; doi:10.1107/S0108270196007056

data_2005630
_publ_section_title
;
 Refinement of the Superstructure of <i>C</i>-Type Chromium(III)
 Tris(metaphosphate), Cr(PO~3~)~3~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2647
_journal_page_last               2650
_journal_paper_doi               10.1107/S0108270196007056
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         Cr(PO~3~)~3~
_chemical_formula_structural     Cr(PO~3~)~3~
_chemical_formula_sum            'Cr O9 P3'
_chemical_formula_weight         288.91
_chemical_name_systematic        Chromium(III)-trimetaphosphate
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 127.004(6)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   13.0610(10)
_cell_length_b                   18.9771(15)
_cell_length_c                   9.3473(9)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.90
_cell_measurement_theta_min      9.05
_cell_volume                     1850.2(3)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe & Cie, 1995)'
_computing_data_reduction        STADI-4
_computing_molecular_graphics
;
ATOMS (Dowty, 1995), ORTEP (Johnson, 1965)
;
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'AED-2 diffractometer (Fa. Stoe)'
_diffrn_measurement_method       '\q/2\q (Clegg, 1981)'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10612
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    3.112
_exptl_crystal_description       'irregular shaped, isometric'
_exptl_crystal_F_000             1692
_exptl_crystal_size_rad          0.13
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.498
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.41(2)
_refine_ls_extinction_coef       0.00178(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_obs          0.0208
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.4405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0602
_refine_ls_wR_factor_obs         0.0572
_reflns_number_observed          4609
_reflns_number_total             5386
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1135.cif
_cod_data_source_block           crp3o9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (54 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.4405P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0306P)^2^+0.4405P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Cr1 O9 P3'
_cod_database_code               2005630