Refinement of cronstedtite-1<i>M</i>
Hybler, Jiří; Acta Crystallographica Section B 70 (2014) 963–972; doi:10.1107/S2052520614020897

data_2105988
_publ_section_title
;
 Refinement of cronstedtite-1<i>M</i>
;
_journal_coeditor_code           WF5112
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              963
_journal_page_last               972
_journal_paper_doi               10.1107/S2052520614020897
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'Fe3.539 H4 O9 Si1.461'
_chemical_formula_weight         386.7
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.493(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5033(3)
_cell_length_b                   9.5289(5)
_cell_length_c                   7.3328(5)
_cell_measurement_reflns_used    1042
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      4.18
_cell_volume                     372.30(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2993
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.92
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    7.037
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.4484
_exptl_crystal_description       plate
_exptl_crystal_F_000             377
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details
'  533 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    14
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1117
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.0185
_refine_ls_shift/su_mean         0.0042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0350
_reflns_number_gt                999
_reflns_number_total             1117
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wf5112sup1.cf
_cod_data_source_block           I
_cod_database_code               2105988
_cod_database_fobs_code          2105988