New layered copper 1,3,5-benzenetriphosphonates pillared with N-donor ligands: their synthesis, crystal structures, and adsorption properties.
Kondo, Atsushi; Satomi, Tokuya; Azuma, Kanami; Takeda, Rie; Maeda, Kazuyuki; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12717–12725; doi:10.1039/c5dt01137j

data_7702030
_publ_section_title
;
 New layered copper 1,3,5-benzenetriphosphonates pillared with N-donor
 ligands: their synthesis, crystal structures, and adsorption properties.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12717
_journal_page_last               12725
_journal_paper_doi               10.1039/c5dt01137j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C16 H11 Cu2 N2 O15 P3'
_chemical_formula_sum            'C16 H25 Cu2 N2 O15 P3'
_chemical_formula_weight         705.387
_chemical_name_common            CuBP-bpy
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.4774(5)
_cell_length_b                   9.4694(1)
_cell_length_c                   18.8921(3)
_cell_measurement_temperature    300
_cell_volume                     5094.52(13)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_structure_solution    'EXPO-2009 (Altomare et al., 2009)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'imaging plate'
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.997520
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    1.8394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864.00
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  blue
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        74.0000
_pd_meas_2theta_range_min        2.0000
_pd_meas_number_of_points        7201
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        65.0000
_pd_proc_2theta_range_min        2.5000
_pd_proc_info_excluded_regions
;
3.57 to 3.75, 6.49 to 6.55, and 7.33 to 7.45 degrees excluded due to 
an impurity.
;
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr
; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
with a preferred-orientation vector, (100),
and <i>r</i> = 1.039(1)
;
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.01250
_pd_proc_ls_prof_wR_expected     0.02396
_pd_proc_ls_prof_wR_factor       0.01706
_pd_spec_mounting                'Lindemann glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.7117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     110
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.01657
_refine_ls_R_Fsqd_factor         0.01524
_refine_ls_R_I_factor            0.03183
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c5dt01137j2.cif
_cod_data_source_block           CuBP-bpy
_cod_original_cell_volume        5094.5(1)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7702030