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_7023454
_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_absolute_configuration ad
_chemical_formula_sum            'C5 H9 N O11 P2 Sr2'
_chemical_formula_weight         496.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2567(4)
_cell_length_b                   8.7839(6)
_cell_length_c                   26.5490(19)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.9094
_cell_measurement_theta_min      2.7578
_cell_volume                     1225.88(15)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6837
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    9.025
_exptl_absorpt_correction_T_max  0.2112
_exptl_absorpt_correction_T_min  0.1727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.582(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+0.7427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                2698
_reflns_number_total             2881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51375k.txt
_cod_data_source_block           5
_cod_depositor_comments
;

2018-12-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C10 H18 N2 O22 P4 Sr4'
_cod_original_formula_weight         992.62
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7023454