A simple route to full structural analysis of biophosphates and their application to materials discovery.
Hill, Matthew R.; Bastow, Timothy J.; Bourgeois, Laure; Turner, David R.; Seeber, Aaron; McBean, Katie; Whitfield, Harold J.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 5497–5501; doi:10.1039/c2dt00023g

data_7018767
_publ_section_title
;
 A simple route to full structural analysis of biophosphates and their
 application to materials discovery.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5497
_journal_page_last               5501
_journal_paper_doi               10.1039/c2dt00023g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'O7 P2, Ba, Ca'
_chemical_formula_sum            'Ba Ca O7 P2'
_chemical_formula_weight         351.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.610(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.065(2)
_cell_length_b                   10.583(2)
_cell_length_c                   9.515(2)
_cell_measurement_reflns_used    17063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      1.69
_cell_volume                     1211.0(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Australian Synchrotron 3ID1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71079
_diffrn_reflns_av_R_equivalents  0.1747
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    7.919
_exptl_absorpt_correction_T_max  0.9250
_exptl_absorpt_correction_T_min  0.9250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.058
_refine_diff_density_min         -2.532
_refine_diff_density_rms         0.563
_refine_ls_extinction_coef       0.0136(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0939P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                2060
_reflns_number_total             2613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt00023g.txt
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        1211.0(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7018767