0D, 2D and 3D metal phosphonates assembled from a new 2′-carboxybiphenyl-4-ylmethylphosphonic acid: Syntheses, topological structures and photoluminescent properties
Kan, Wei-Qiu; Ma, Jian-Fang; Liu, Ying-Ying; Yang, Jin; Liu, Bo; CrystEngComm 14 (2012) 2268–; doi:10.1039/c2ce06479k

data_7207470
_publ_section_title
;
 0D, 2D and 3D metal phosphonates assembled from a new
 2&#x2032;-carboxybiphenyl-4-ylmethylphosphonic acid: Syntheses,
 topological structures and photoluminescent properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2268
_journal_paper_doi               10.1039/c2ce06479k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C14 H11 Cd2 O6 P, 1.5(H2 O)'
_chemical_formula_sum            'C14 H14 Cd2 O7.5 P'
_chemical_formula_weight         558.02
_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                 93.096(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8874(7)
_cell_length_b                   10.9755(4)
_cell_length_c                   9.8754(4)
_cell_measurement_reflns_used    2205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1940
_cell_measurement_theta_min      3.1395
_cell_volume                     1611.25(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6005
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    2.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0334P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                2265
_reflns_number_total             2827
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce06479k.txt
_cod_data_source_block           compound-6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H14 Cd2 O7.50 P'
_cod_database_code               7207470