Ionothermal synthesis, characterization of a new layered gallium phosphate with an unusual heptamer SBU
Gao, Fan; Huang, Liangliang; Ma, Yike; Jiao, Shufei; Jiang, Yansong; Bi, Yanfeng; Journal of Solid State Chemistry 254 (2017) 155–159; doi:10.1016/j.jssc.2017.07.010

data_1560377
_publ_section_title
;
 Ionothermal synthesis, characterization of a new layered gallium
 phosphate with an unusual heptamer SBU
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              155
_journal_page_last               159
_journal_paper_doi               10.1016/j.jssc.2017.07.010
_journal_volume                  254
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C2 H8 Ga3 N2 O16 P4, 2(C2 H10 N2), Cl'
_chemical_formula_sum            'C6 H28 Cl Ga3 N6 O16 P4'
_chemical_formula_weight         808.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.0584(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2153(5)
_cell_length_b                   9.4589(3)
_cell_length_c                   8.9097(3)
_cell_measurement_reflns_used    7977
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35.6489
_cell_measurement_theta_min      2.5728
_cell_volume                     1219.12(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17107
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.687
_diffrn_reflns_theta_min         2.573
_exptl_absorpt_coefficient_mu    3.747
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.045(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         5627
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0016P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4817
_reflns_number_total             5627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc2.cif
_cod_data_source_block           Compound_1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1560377
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.729
_shelx_res_checksum              16830
_shelx_hkl_checksum              64413