Coordination copolymerization of three carboxylate linkers into a pillared layer framework
Dutta, Ananya; Wong-Foy, Antek G.; Matzger, Adam J.; Chemical Science 5 (2014) 3729–; doi:10.1039/C3SC53549E

data_1516974
_publ_section_title
;
 Coordination copolymerization of three carboxylate linkers into a
 pillared layer framework
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3729
_journal_paper_doi               10.1039/C3SC53549E
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C98 H68 N2 O26 Zn8 + solvent (squeezed)'
_chemical_formula_sum            'C98 H68 N2 O26 Zn8'
_chemical_formula_weight         2212.50
_chemical_name_common            UMCM-12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8949(5)
_cell_length_b                   42.564(3)
_cell_length_c                   32.7857(6)
_cell_measurement_reflns_used    53511
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      64.30
_cell_measurement_theta_min      2.10
_cell_volume                     34741(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2638
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            473511
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
    Higashi, T. (1995). Program for Absorption Correction. 
    Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         30035
_refine_ls_number_restraints     381
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                12189
_reflns_number_total             30035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc53549e2.cif
_cod_data_source_block           UMCM12
_cod_depositor_comments
'Adding full bibliography for 1516974--1516975.cif.'
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1516974