Iodo-oxyapatite, the first example from a new class of modulated apatites
Alberius Henning, Peter; Lidin, Sven; Petříček, Vačlav; Acta Crystallographica Section B 55 (1999) 165–169; doi:10.1107/S0108768198012312

data_2003097
_publ_section_title
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 Iodo-oxyapatite, the first example from a new class of modulated
 apatites
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              165
_journal_page_last               169
_journal_paper_doi               10.1107/S0108768198012312
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ca15 (PO4)9 I O]'
_chemical_formula_sum            'Ca15 I O37 P9'
_chemical_formula_weight         1598.8
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
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_cell_length_b                   9.5670(10)
_cell_length_c                   20.754(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      1.96
_cell_volume                     1645.1(3)
_diffrn_measurement_device       'area detector'
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0639
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            878
_diffrn_reflns_theta_max         23.90
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.887
_exptl_absorpt_correction_T_max  0.9169
_exptl_absorpt_correction_T_min  0.8591
_exptl_absorpt_correction_type   'numerical from crystal shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.227
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal rod'
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_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
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_refine_diff_density_min         -2.48
_refine_ls_extinction_coef       -
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_refine_ls_goodness_of_fit_all   1.01
_refine_ls_goodness_of_fit_obs   1.29
_refine_ls_number_parameters     72
_refine_ls_number_reflns         878
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_obs          0.0452
_refine_ls_shift/esd_max         0.0001
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0545
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_reflns_number_observed          419
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_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os0009.cif
_cod_data_source_block           iodo
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/(\s^2^(F)+0.0004F^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)+0.0004F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1645.07
_cod_database_code               2003097