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_4343451
_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            'F2 Fe Ge2 H8 K4 O20 P4'
_chemical_formula_weight         847.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.968(4)
_cell_length_b                   16.193(6)
_cell_length_c                   12.750(4)
_cell_measurement_reflns_used    4249
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.571
_cell_measurement_theta_min      2.183
_cell_volume                     1841.9(12)
_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 0.995
_diffrn_measured_fraction_theta_max 0.902
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.902
_diffrn_reflns_number            4249
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.571
_diffrn_reflns_theta_min         2.183
_exptl_absorpt_coefficient_mu    5.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SMART (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.526
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0369P)^2^+8.3031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3294
_reflns_number_total             4249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00973_si_004.cif
_cod_data_source_block           P21/c
_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               4343451
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.294
_shelx_estimated_absorpt_t_max   0.813
_shelx_res_checksum              71264
_shelx_hkl_checksum              87822