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_4501180
_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 H4 Nd O6 P2'
_chemical_formula_sum            'C6 H4 Nd O6 P2'
_chemical_formula_weight         378.27
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 108.496(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.5549(11)
_cell_length_b                   20.050(4)
_cell_length_c                   8.2437(15)
_cell_measurement_temperature    298(2)
_cell_volume                     870.7(3)
_computing_cell_refinement       'FULLPROF (Rodriguez-Carvajal, 2006)'
_computing_data_reduction        'FULLPROF (Rodriguez-Carvajal, 2006)'
_computing_molecular_graphics    WinPLOTR
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    'Coordinates taken for single crystal data'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    49.122
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.886
_exptl_crystal_F_000             712.0
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  light_blue
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013690
_pd_meas_2theta_range_max        70.02600
_pd_meas_2theta_range_min        5.09500
_pd_meas_number_of_points        4745
_pd_proc_2theta_range_inc        0.013690
_pd_proc_2theta_range_max        69.8503
_pd_proc_2theta_range_min        4.9193
_pd_proc_ls_background_function
;
FullProf Background 6-coeficient polynomial function
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function     Cauchy(Lorentzian)
_pd_proc_ls_prof_R_factor        2.5519
_pd_proc_ls_prof_wR_expected     0.5121
_pd_proc_ls_prof_wR_factor       3.5150
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   47.1
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     30
_refine_ls_number_reflns         665
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.9142
_cod_data_source_file            cg2008254_si_003.cif
_cod_data_source_block           Nd(HBDP)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4501180
_pd_proc_ls_prof_cr_factor       12.2429
_pd_proc_ls_prof_cwr_factor      12.3117
_pd_proc_ls_prof_cwr_expected    1.7936
_pd_proc_ls_prof_chi2            47.1200
_pd_proc_ls_prof_echi2           47.1200