Noncentrosymmetry in New Templated Gallium Fluorophosphates
Sarah J. Choyke; Samuel M. Blau; Abigail A. Larner; Amy Narducci Sarjeant; Jeongho Yeon; P. Shiv Halasyamani; Alexander J. Norquist; Inorganic Chemistry 48 (2009) 11277–11282; doi:10.1021/ic901770e

data_4303752
_publ_contact_author_address
; 
 Department of Chemistry
Haverford College
370 Lancaster Avenue
Haverford PA 19041 
;
_publ_contact_author_email       anorquis@haverford.edu
_publ_contact_author_fax         '610 896 4963'
_publ_contact_author_name        'Alexander J Norquist'
_publ_contact_author_phone       '610 896 2949'
_publ_section_title
;
Noncentrosymmetry in New Templated Gallium Fluorophosphates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11277
_journal_page_last               11282
_journal_paper_doi               10.1021/ic901770e
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C10 H28 F1 Ga3 N4 O20.75 P4'
_chemical_formula_sum            'C10 H28 F Ga3 N4 O20.75 P4'
_chemical_formula_weight         888.40
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.0871(2)
_cell_length_b                   13.0871(2)
_cell_length_c                   29.8350(6)
_cell_measurement_reflns_used    21500
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.4998
_cell_measurement_theta_min      3.7215
_cell_volume                     4425.31(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            36982
_diffrn_reflns_theta_full        29.291
_diffrn_reflns_theta_max         31.160
_diffrn_reflns_theta_min         3.727
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.034
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.42
_refine_diff_density_min         -1.33
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.063(16)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         12373
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000351
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ +42.13P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1099
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1005
_reflns_limit_h_max              9
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              42
_reflns_limit_l_min              -43
_reflns_number_gt                13659
_reflns_number_total             16769
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.63
_oxford_diffrn_Wilson_scale      0.50
_oxford_refine_ls_r_factor_ref   0.0421
_oxford_refine_ls_scale          1.416(4)
_oxford_reflns_number_all        16760
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic901770e_si_002_1.cif
_cod_data_source_block
Cmp_3_[(S)-C~5~H~14~N~2~]~2~[Ga~3~F(PO~4~)~4~].4.75H~2~O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 32 '
_cod_original_formula_sum        'C10 H28 F1 Ga3 N4 O20.75 P4'
_cod_database_code               4303752