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_7112291
_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         'C34 H46 Cu3 N6 O13 P4'
_chemical_formula_sum            'C34 H46 Cu3 N6 O13 P4'
_chemical_formula_weight         1061.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-07T15:51:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.705(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.288(2)
_cell_length_b                   9.5700(7)
_cell_length_c                   24.207(2)
_cell_measurement_reflns_used    3222
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.7919
_cell_measurement_theta_min      4.6166
_cell_measurement_wavelength     0.71073
_cell_volume                     5193.5(8)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0374969
_diffrn_orient_matrix_UB_12      -0.0052706
_diffrn_orient_matrix_UB_13      0.0630739
_diffrn_orient_matrix_UB_21      0.0574439
_diffrn_orient_matrix_UB_22      -0.0042626
_diffrn_orient_matrix_UB_23      -0.0199388
_diffrn_orient_matrix_UB_31      0.0027435
_diffrn_orient_matrix_UB_32      0.1607778
_diffrn_orient_matrix_UB_33      0.0017647
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17869
_diffrn_reflns_theta_full        61.88
_diffrn_reflns_theta_max         61.88
_diffrn_reflns_theta_min         4.73
_exptl_absorpt_coefficient_mu    3.081
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.18913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         2.267
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.1024
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.273
_refine_ls_wR_factor_ref         0.2991
_reflns_number_gt                5196
_reflns_number_total             7908
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108834
_cod_data_source_file            c2cc38092g.txt
_cod_data_source_block           3np
_cod_original_cell_volume        5193.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7112291