Synthesis, breathing, and gas sorption study of the first isoreticular mixed-linker phosphonate based metal-organic frameworks.
Taddei, Marco; Costantino, Ferdinando; Ienco, Andrea; Comotti, Angiolina; Dau, Phuong V.; Cohen, Seth M.; Chemical communications (Cambridge, England) 49 (2013) 1315–1317; doi:10.1039/c2cc38092g

data_7112288
_publ_section_title
;
 Synthesis, breathing, and gas sorption study of the first isoreticular
 mixed-linker phosphonate based metal-organic frameworks.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1315
_journal_page_last               1317
_journal_paper_doi               10.1039/c2cc38092g
_journal_volume                  49
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H36 Cu3 N6 O14 P4'
_chemical_formula_sum            'C32 H36 Cu3 N6 O14 P4'
_chemical_formula_weight         1043.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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_date             2012-11-07T12:46:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                117.656(9)
_cell_angle_beta                 94.288(8)
_cell_angle_gamma                97.946(7)
_cell_formula_units_Z            1
_cell_length_a                   9.4686(9)
_cell_length_b                   11.8434(9)
_cell_length_c                   12.3923(10)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.4615
_cell_measurement_theta_min      4.2702
_cell_measurement_wavelength     0.71073
_cell_volume                     1203.7(2)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0679099
_diffrn_orient_matrix_UB_12      0.0051738
_diffrn_orient_matrix_UB_13      -0.1141414
_diffrn_orient_matrix_UB_21      0.0220964
_diffrn_orient_matrix_UB_22      0.1491096
_diffrn_orient_matrix_UB_23      0.075811
_diffrn_orient_matrix_UB_31      0.1502718
_diffrn_orient_matrix_UB_32      0.0128753
_diffrn_orient_matrix_UB_33      -0.0378065
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_number            15935
_diffrn_reflns_theta_full        72.61
_diffrn_reflns_theta_max         72.61
_diffrn_reflns_theta_min         4.27
_exptl_absorpt_coefficient_mu    3.333
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.48664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             529
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                3181
_reflns_number_total             4723
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108831
_cod_data_source_file            c2cc38092g.txt
_cod_data_source_block           1np
_cod_original_cell_volume        1203.70(18)
_cod_database_code               7112288