Organic‒Inorganic Hybrids Assembled from Lanthanide and 1,4-Phenylenebis(phosphonate)
Amghouz, Zakariae; García-Granda, Santiago; García, José R.; Clearfield, Abraham; Valiente, Rafael; Crystal Growth & Design 11 (2011) 5289–; doi:10.1021/cg2008254

data_4501176
_publ_section_title
;
 Organic--Inorganic Hybrids Assembled from Lanthanide and
 1,4-Phenylenebis(phosphonate)
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5289
_journal_paper_doi               10.1021/cg2008254
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C6 H5 O6 P2 Pr'
_chemical_formula_sum            'C6 H5 O6 P2 Pr'
_chemical_formula_weight         375.95
_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
_cell_angle_alpha                90
_cell_angle_beta                 108.522(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6060(4)
_cell_length_b                   20.251(7)
_cell_length_c                   8.2740(6)
_cell_measurement_reflns_used    801
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      3.97
_cell_volume                     890.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_unetI/netI     0.114
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4543
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    5.833
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3984
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.058
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         971
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                636
_reflns_number_total             971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2008254_si_002.cif
_cod_data_source_block           Pr(HBDP)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4501176