Lithiomarsturite, LiCa~2~Mn~2~Si~5~O~14~(OH)
Yang, Hexiong; Downs, Robert T.; Yang, Yongbo W.; Acta Crystallographica Section E 67 (2011) i73–i73; doi:10.1107/S1600536811047581

data_2232927
_publ_section_title
;
 Lithiomarsturite, LiCa~2~Mn~2~Si~5~O~14~(OH)
;
_journal_coeditor_code           RU2015
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i73
_journal_page_last               i73
_journal_paper_doi               10.1107/S1600536811047581
_journal_volume                  67
_journal_year                    2011
_chemical_compound_source
'Foote mine, Kings Mountain, North Carolina, USA'
_chemical_formula_iupac          'Li Ca2 Mn2 Si5 O14 (O H)'
_chemical_formula_moiety         'Ca2 H Li Mn2 O15 Si5'
_chemical_formula_sum            'Ca2 H Li Mn2 O15 Si5'
_chemical_formula_weight         578.44
_chemical_name_common            Lithiomarsturite
_chemical_name_mineral           Lithiomarsturite
_chemical_name_systematic
;
Lithiomarsturite
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.874(4)
_cell_angle_beta                 94.465(3)
_cell_angle_gamma                105.933(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6467(3)
_cell_length_b                   11.7315(6)
_cell_length_c                   6.8100(3)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3.5
_cell_volume                     584.72(5)
_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)'
_database_code_amcsd             0018492
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14045
_diffrn_reflns_theta_full        32.64
_diffrn_reflns_theta_max         32.64
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.646
_exptl_absorpt_correction_T_max  0.8387
_exptl_absorpt_correction_T_min  0.8109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 2005)'
_exptl_crystal_colour            'light gray'
_exptl_crystal_density_diffrn    3.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.561
_refine_ls_extinction_coef       0.0023(5)
_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   1.027
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.2944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3317
_reflns_number_total             4191
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2015.cif
_cod_data_source_block           I
_cod_database_code               2232927
_cod_database_fobs_code          2232927