Robertsite, Ca~2~Mn^III^~3~O~2~(PO~4~)~3~·3H~2~O
Andrade, Marcelo B.; Morrison, Shaunna M.; Di Domizio, Adrien J.; Feinglos, Mark N.; Downs, Robert T.; Acta Crystallographica Section E 68 (2012) i74–i75; doi:10.1107/S160053681203735X

data_2236693
_publ_section_title
;
 Robertsite, Ca~2~Mn^III^~3~O~2~(PO~4~)~3~&#x00B7;3H~2~O
;
_journal_coeditor_code           WM2672
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i74
_journal_page_last               i75
_journal_paper_doi               10.1107/S160053681203735X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Ca2 Mn3 O2 (P O4)3, 3H2 O'
_chemical_formula_moiety         'Ca2 Mn3 O14 P3, 3(H2 O)'
_chemical_formula_structural     'Ca2 Mn3 O2 (P O4)3, 3(H2 O)'
_chemical_formula_sum            'Ca2 H6 Mn3 O17 P3'
_chemical_formula_weight         615.94
_chemical_name_common            robertsite
_chemical_name_systematic
;
Dicalcium trimanganese dioxide tris(phosphate) trihydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'A -2ya'
_symmetry_space_group_name_H-M   'A 1 a 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.634(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.3400(9)
_cell_length_b                   19.4464(10)
_cell_length_c                   11.2787(6)
_cell_measurement_reflns_used    5282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.680
_cell_measurement_theta_min      2.365
_cell_volume                     3777.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XtalDraw (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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28397
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.264
_exptl_absorpt_correction_T_max  0.7839
_exptl_absorpt_correction_T_min  0.7545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.094
_refine_ls_abs_structure_details 'Flack (1983), 5755 Friedel pairs'
_refine_ls_abs_structure_Flack   0.676(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     677
_refine_ls_number_reflns         12635
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                9678
_reflns_number_total             12635
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2672.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'Aa '
_cod_original_formula_sum        'Ca2 H6 Mn3 O17 P3 '
_cod_database_code               2236693
_cod_database_fobs_code          2236693
_database_code_amcsd 0019365