The new triazine-based porous copper phosphonate [Cu3(PPT)(H2O)3]·10H2O.
Hermer, N.; Stock, N.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3720–3723; doi:10.1039/c4dt03698k

data_7033828
_publ_section_title
;
 The new triazine-based porous copper phosphonate
 [Cu3(PPT)(H2O)3]&#x00B7;10H2O.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3720
_journal_page_last               3723
_journal_paper_doi               10.1039/c4dt03698k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C21 H12 Cu3 N3 O15 P3'
_chemical_formula_weight         829.87
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-10 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.618(5)
_cell_length_b                   17.040(3)
_cell_length_c                   4.4322(9)
_cell_measurement_reflns_used    4802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.9295
_cell_measurement_theta_min      2.7965
_cell_volume                     1905.6(7)
_computing_data_collection
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2011)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Diamond 3.2k (Brandenburg 2014)'
_computing_publication_material  none
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku Saturn724+ diffractometer'
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7534
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.517
_diffrn_reflns_theta_min         2.796
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42305
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       needle
_exptl_crystal_F_000             822
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.66(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2946
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0996P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                2778
_reflns_number_total             2946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03698k2.cif
_cod_data_source_block           cau14
_cod_depositor_comments          'Adding full bibliography for 7033828.cif.'
_cod_database_code               7033828
_shelxl_version_number           2013-4
_shelx_res_checksum              35821