Supramolecular networks of polymethylphosphonic acid groups bonded to aromatic platforms: biphenyldiyl-2,2'-bis(methylphosphonic acid) and benzenetriyl-1,3,5-tris(methylphosphonic acid).
Zoń, Jerzy; Kong, Deyuan; Gagnon, Kevin; Perry, Houston; Holliness, LeAnthony; Clearfield, Abraham; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11008–11018; doi:10.1039/c0dt00676a

data_7026757
_publ_section_title
;
 Supramolecular networks of polymethylphosphonic acid groups bonded to
 aromatic platforms: biphenyldiyl-2,2'-bis(methylphosphonic acid) and
 benzenetriyl-1,3,5-tris(methylphosphonic acid).
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11008
_journal_page_last               11018
_journal_paper_doi               10.1039/c0dt00676a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C28 H38 Cu2 N2 O20 P6'
_chemical_formula_sum            'C28 H38 Cu2 N2 O20 P6'
_chemical_formula_weight         1035.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                80.0500(10)
_cell_angle_beta                 74.5300(10)
_cell_angle_gamma                87.5500(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6376(3)
_cell_length_b                   9.8817(3)
_cell_length_c                   10.2276(3)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      33.894
_cell_measurement_theta_min      3.026
_cell_volume                     924.62(5)
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41588
_diffrn_reflns_theta_full        33.93
_diffrn_reflns_theta_max         33.93
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_correction_T_min  0.7537
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.554(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         14354
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0260P)^2^+1.5944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                13737
_reflns_number_total             14354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00676a.txt
_cod_data_source_block           p1_110K
_cod_database_code               7026757