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_1516975
_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_sum            'C43 H30 N O13 Zn4'
_chemical_formula_weight         1030.16
_chemical_name_common            UMCM-10
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.471(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1259(4)
_cell_length_b                   32.5986(8)
_cell_length_c                   25.1806(18)
_cell_measurement_reflns_used    47222
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      66.53
_cell_measurement_theta_min      6.64
_cell_volume                     13866.2(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            108598
_diffrn_reflns_theta_full        66.56
_diffrn_reflns_theta_max         66.56
_diffrn_reflns_theta_min         6.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Higashi, T. 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         24085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1097
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3315
_refine_ls_wR_factor_ref         0.3829
_reflns_number_gt                13569
_reflns_number_total             24085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc53549e2.cif
_cod_data_source_block           UMCM-10
_cod_depositor_comments
'Adding full bibliography for 1516974--1516975.cif.'
_cod_database_code               1516975