Understanding an Order‒Disorder Phase Transition in Ionothermally Synthesized Gallium Phosphates
Olshansky, Jacob H.; Blau, Samuel M.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.; Crystal Growth & Design 11 (2011) 3065–; doi:10.1021/cg200332y

data_4500814
_publ_section_title
;
 Understanding an Order--Disorder Phase Transition in Ionothermally
 Synthesized Gallium Phosphates
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3065
_journal_paper_doi               10.1021/cg200332y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C5 H15 Ga1 N2 O8 P2'
_chemical_formula_sum            'C5 H15 Ga N2 O8 P2'
_chemical_formula_weight         362.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90.114(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.899(4)
_cell_length_b                   15.087(7)
_cell_length_c                   8.923(4)
_cell_measurement_reflns_used    1426
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.0508
_cell_measurement_theta_min      2.6533
_cell_volume                     1198.0(9)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_data_reduction        Apex2
_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., 1993)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'Bruker AXS Smart Apex CCD'
_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  0.080
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3760
_diffrn_reflns_theta_full        25.192
_diffrn_reflns_theta_max         31.889
_diffrn_reflns_theta_min         2.652
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2009.7-0 (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.63
_refine_diff_density_min         -1.30
_refine_ls_extinction_coef       88(11)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9898
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.0001808
_refine_ls_shift/su_mean         0.6224449
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.01P)^2^ +11.19P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1494
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1176
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2490
_reflns_number_total             3760
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.77
_oxford_diffrn_Wilson_scale      40.60
_oxford_refine_ls_r_factor_ref   0.0526
_oxford_refine_ls_scale          0.1665(2)
_oxford_reflns_number_all        3751
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            cg200332y_si_002.cif
_cod_data_source_block           '[C~5~H~14~N~2~][Ga(HPO~4~)(PO~4~)]_Cmp-2b'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1198.0(10)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C5 H15 Ga1 N2 O8 P2'
_cod_database_code               4500814