Structure Refinement of Monoclinic Astrophyllite
Shi, N.; Ma, Z.; Li, G.; Yamnova, M. A.; Pushcharovsky, D. Y.; Acta Crystallographica Section B 54 (1998) 109–114; doi:10.1107/S010876819700726X

data_9013161
_publ_section_title
;
 Structure Refinement of Monoclinic Astrophyllite
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              109
_journal_page_last               114
_journal_paper_doi               10.1107/S010876819700726X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Fe4 H4 K2 Mg2 Na2 O30 Si8 Ti2'
_chemical_formula_weight         1202.31
_chemical_name_mineral           'Magnesium astrophyllite'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'A 2y'
_symmetry_space_group_name_H-M   'A 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.55
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.370
_cell_length_b                   23.129
_cell_length_c                   5.322
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      24
_cell_measurement_theta_min      14
_cell_volume                     1258.779
_diffrn_measurement_device       'Rigaku RASA-IIS'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5308
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.78
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.168
_exptl_crystal_density_meas      3.35
_exptl_crystal_density_method    'Density bottle method'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1179
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.470
_refine_diff_density_min         -1.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1804
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/esd_max         0.767
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.1532P)^2^ + 0.04P] where P = (F~o~^2^ + 2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1540
_reflns_number_observed          1720
_reflns_number_total             2473
_reflns_observed_criterion       F^2^>4\s(F^2^)
_cod_data_source_file            cifdata.txt
_cod_data_source_block           'global_9285'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F^2^) +
(0.1532P)^2^ + 0.04P] where P = (F~o~^2^ + 2F~c~^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(F^2^) + (0.1532P)^2^ +
0.04P] where P = (F~o~^2^ + 2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'K2 Na2 (Fe4 Mg2) Ti2 Si8 O30 H4'
_cod_database_code               9013161
_database_code_amcsd 0009901