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

data_7108832
_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         'C30 H38 Cu3 N6 O12 P4'
_chemical_formula_sum            'C30 H38 Cu3 N6 O12 P4'
_chemical_formula_weight         989.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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             2012-11-07T12:56:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.544(7)
_cell_angle_beta                 89.628(7)
_cell_angle_gamma                75.697(5)
_cell_formula_units_Z            1
_cell_length_a                   9.5516(5)
_cell_length_b                   12.9047(7)
_cell_length_c                   13.982(2)
_cell_measurement_reflns_used    3952
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.9882
_cell_measurement_theta_min      4.2334
_cell_measurement_wavelength     0.71073
_cell_volume                     1614.3(3)
_computing_cell_refinement
;
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
;
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
;
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      150(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.015845
_diffrn_orient_matrix_UB_12      -0.0250182
_diffrn_orient_matrix_UB_13      0.1136108
_diffrn_orient_matrix_UB_21      -0.1282248
_diffrn_orient_matrix_UB_22      0.1002422
_diffrn_orient_matrix_UB_23      -0.0020565
_diffrn_orient_matrix_UB_31      -0.1053957
_diffrn_orient_matrix_UB_32      -0.0746162
_diffrn_orient_matrix_UB_33      0.0089789
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9346
_diffrn_reflns_theta_full        62.07
_diffrn_reflns_theta_max         62.07
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.83577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             503
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.908
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.352
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.1101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2669
_refine_ls_wR_factor_ref         0.2774
_reflns_number_gt                3413
_reflns_number_total             4899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc38092g.txt
_cod_data_source_block           2np
_cod_database_code               7108832