An X-ray single crystal study of alkaline cations influence on laumontite hydration ability: II. Pressure-induced hydration of Na,K-rich laumontite
Rashchenko, Sergey V.; Seryotkin, Yurii V.; Bakakin, Vladimir V.; Microporous and Mesoporous Materials 159 (2012) 126–; doi:10.1016/j.micromeso.2012.04.029

data_1548100
_publ_section_title
;
 An X-ray single crystal study of alkaline cations influence on laumontite
 hydration ability: II. Pressure-induced hydration of Na,K-rich laumontite
;
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              126
_journal_paper_doi               10.1016/j.micromeso.2012.04.029
_journal_volume                  159
_journal_year                    2012
_chemical_formula_sum
'Al7.93 Ca2.73 H29 K1.03 Na1.44 O62.5 Si16.07'
_chemical_formula_weight         1877.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.447(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.759(2)
_cell_length_b                   13.1784(16)
_cell_length_c                   7.5407(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1374.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         20(50)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.436
_diffrn_measured_fraction_theta_max 0.436
_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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6460
_diffrn_reflns_theta_full        31.23
_diffrn_reflns_theta_max         31.23
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.990
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             947
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                704
_reflns_number_total             1015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lg_0015_lau_abs_out.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum
'H29 Al7.93 Ca2.73 K1.03 Na1.44 O62.5 Si16.07'
_cod_database_code               1548100