Calcioferrite with composition (Ca~3.94~Sr~0.06~)Mg~1.01~(Fe~2.93~Al~1.07~)(PO~4~)~6~(OH)~4~·12H~2~O
Lafuente, Barbara; Downs, Robert T.; Yang, Hexiong; Jenkins, Robert A.; Acta Crystallographica Section E 70 (2014) i16–i17; doi:10.1107/S1600536814004061

data_2239374
_publ_section_title
;
 Calcioferrite with composition
 (Ca~3.94~Sr~0.06~)Mg~1.01~(Fe~2.93~Al~1.07~)(PO~4~)~6~(OH)~4~&#x00B7;12H~2~O
;
_journal_coeditor_code           WM5004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i16
_journal_page_last               i17
_journal_paper_doi               10.1107/S1600536814004061
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Ca4 Mg Fe4 (P O4)6 (O H)4, 12H2 O'
_chemical_formula_sum            'Al1.07 Ca3.94 Fe2.93 H28 Mg1.01 O40 P6 Sr0.06'
_chemical_formula_weight         1234.28
_chemical_name_systematic
;
Tetracalcium magnesium tetrairon(III) hexakis-phosphate tetrahydroxide
dodecahydrate
;
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.161(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1936(8)
_cell_length_b                   24.1959(18)
_cell_length_c                   6.3218(4)
_cell_measurement_reflns_used    2019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9125
_cell_measurement_theta_min      2.168
_cell_volume                     1558.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    '<i>XtalDraw</i> (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10490
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.7995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2004)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1243
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.597
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                1712
_reflns_number_total             2348
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5004sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239374
_cod_database_fobs_code          2239374