Alkaline-earth metal phosphonocarboxylates: synthesis, structures, chirality, and luminescence properties.
Zima, Vítězslav; Raja, Duraisamy Senthil; Lee, Yu-Shan; Chang, Ting-Guang; Wu, Cheng-You; Hu, Chien-Chieh; Lee, Kueir-Rarn; Lai, Juin-Yih; Yeh, Jui-Ming; Lin, Chia-Her; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15332–15342; doi:10.1039/c3dt51375k

data_7023456
_publ_section_title
;
 Alkaline-earth metal phosphonocarboxylates: synthesis, structures,
 chirality, and luminescence properties.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15332
_journal_page_last               15342
_journal_paper_doi               10.1039/c3dt51375k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C5 H9 Ba N O7.5 P'
_chemical_formula_weight         371.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.377(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4194(14)
_cell_length_b                   5.1337(3)
_cell_length_c                   18.4721(11)
_cell_measurement_reflns_used    7599
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.4668
_cell_measurement_theta_min      2.4267
_cell_volume                     1991.3(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2010)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8986
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    4.173
_exptl_absorpt_correction_T_max  0.6804
_exptl_absorpt_correction_T_min  0.3879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+2.6608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                2325
_reflns_number_total             2455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51375k.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C5 H9 Ba N O7.50 P'
_cod_database_code               7023456