Multidimensional (0D to 3D) Alkaline-Earth Metal Diphosphonates: Synthesis, Structural Diversity, and Luminescence Properties.
Senthil Raja, Duraisamy; Lin, Pin-Chun; Liu, Wei-Ren; Zhan, Jun-Xiang; Fu, Xin-Yi; Lin, Chia-Her; Inorganic chemistry 54 (2015) 4268–4278; doi:10.1021/ic5029993

data_4342767
_publ_section_title
;
 Multidimensional (0D to 3D) Alkaline-Earth Metal Diphosphonates:
 Synthesis, Structural Diversity, and Luminescence Properties.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4268
_journal_page_last               4278
_journal_paper_doi               10.1021/ic5029993
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C6 H18 Ba3 O21 P6, H2 O'
_chemical_formula_sum            'C6 H20 Ba3 O22 P6'
_chemical_formula_weight         1042.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.854(4)
_cell_angle_beta                 93.428(4)
_cell_angle_gamma                114.852(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7703(8)
_cell_length_b                   10.8543(7)
_cell_length_c                   13.1677(15)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2784
_cell_measurement_theta_min      3.1890
_cell_volume                     1227.6(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22156
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    5.247
_exptl_absorpt_correction_T_max  0.5066
_exptl_absorpt_correction_T_min  0.2280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
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_refine_diff_density_max         1.500
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_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0213P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                5227
_reflns_number_total             6036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5029993_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4342764--4342767.cif.'
_cod_original_cell_volume        1227.55(18)
_cod_database_code               4342767