Dimensional Reduction From 2D Layer to 1D Band for Germanophosphates Induced by the "Tailor Effect" of Fluoride.
Huang, Chun-Zuo; Liu, Biao; Wen, Lei; Zhuang, Rong-Chuan; Zhao, Jing-Tai; Pan, Yuanming; Mi, Jin-Xiao; Huang, Ya-Xi; Inorganic chemistry 54 (2015) 6978–6985; doi:10.1021/acs.inorgchem.5b00973

data_4343453
_publ_section_title
;
 Dimensional Reduction From 2D Layer to 1D Band for Germanophosphates
 Induced by the &quot;Tailor Effect&quot; of Fluoride.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6978
_journal_page_last               6985
_journal_paper_doi               10.1021/acs.inorgchem.5b00973
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Fe Ge H3 K O10 P2'
_chemical_formula_weight         392.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.384(3)
_cell_angle_beta                 97.350(3)
_cell_angle_gamma                92.227(3)
_cell_formula_units_Z            1
_cell_length_a                   4.4538(9)
_cell_length_b                   6.2232(13)
_cell_length_c                   7.8158(17)
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.206
_cell_measurement_theta_min      2.695
_cell_volume                     209.36(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005) '
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2014) and WinGX (Farrugia, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.907
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2393
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.206
_diffrn_reflns_theta_min         2.695
_exptl_absorpt_coefficient_mu    6.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SMART (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             190
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.779
_exptl_transmission_factor_min   0.598
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         935
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.9706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                908
_reflns_number_total             935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00973_si_002.cif
_cod_data_source_block           P-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343450--4343453.cif.
;
_cod_database_code               4343453
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.547
_shelx_estimated_absorpt_t_max   0.788
_shelx_res_checksum              47843
_shelx_hkl_checksum              34403