Synthesis, crystal structure and characterization of a new layered gallium phosphite Ga(HPO3)F3·(trans-C6N2H16) with left- and right-handed helical chains
Huang, Liangliang; Song, Tianyou; Zhang, Lirong; Chen, Yanli; Jiang, Jinhua; Xu, Jianing; Wang, Li; CrystEngComm 12 (2010) 2198–; doi:10.1039/b926096j

data_7212378
_publ_section_title
;
 Synthesis, crystal structure and characterization of a new layered
 gallium phosphite Ga(HPO3)F3&#x00B7;(trans-C6N2H16) with left- and
 right-handed helical chains
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2198
_journal_paper_doi               10.1039/b926096j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C6 H17 F3 Ga N2 O3 P'
_chemical_formula_weight         322.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.981(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2635(5)
_cell_length_b                   9.8212(5)
_cell_length_c                   10.1458(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1093.66(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7705
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  0.6876
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.3409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                2223
_reflns_number_total             2686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926096j.txt
_cod_data_source_block           H
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7212378