Tuning Two-Dimensional Layer to Three-Dimensional Pillar-Layered Metal‒Organic Frameworks: Polycatenation and Interpenetration Behaviors
Chen, Di-ming; Zhang, Xiao-ping; Shi, Wei; Cheng, Peng; Crystal Growth & Design 14 (2014) 6261–; doi:10.1021/cg500942g

data_4512215
_publ_section_title
;
 Tuning Two-Dimensional Layer to Three-Dimensional Pillar-Layered
 Metal--Organic Frameworks: Polycatenation and Interpenetration Behaviors
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6261
_journal_paper_doi               10.1021/cg500942g
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C34 H22 N4 O4 Zn, C4 H9 N O'
_chemical_formula_sum            'C38 H31 N5 O5 Zn'
_chemical_formula_weight         703.05
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                112.002(5)
_cell_angle_beta                 96.433(4)
_cell_angle_gamma                98.574(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4424(5)
_cell_length_b                   15.1352(8)
_cell_length_c                   15.2141(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2374.8(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16832
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.554
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_platon_squeeze_details
;
;
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8327
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0874P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                6315
_reflns_number_total             8327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500942g_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4512213--4512215.cif.'
_cod_database_code               4512215
_olex2_refinement_description
;
1. Others
 Fixed Sof: O1(0.5) N3(0.5) N6(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) H6C(0.5) O13(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
 C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5)
 Fixed Uiso: H15(0.05) H22(0.052) H26(0.045) H28(0.031) H32(0.055) H33(0.041)
 H39(0.05) H51(0.081) H54(0.028) H55(0.097) H62(0.052) H66(0.065) H68(0.053)
 H74(0.045) H75(0.052) H77(0.04) H87(0.053) H89(0.079) H96(0.055) H97(0.056)
 H99(0.058) H104(0.099) H5A(0.115) H5B(0.115) H5C(0.115) H6A(0.113) H6B(0.113)
 H6C(0.113) H8A(0.12) H8B(0.12) H8C(0.12) H30A(0.103) H30B(0.103) H30C(0.103)
 H21A(0.132) H21B(0.132) H21C(0.132) H0AA(0.129) H0AB(0.129) H0AC(0.129)
 Fixed X: H15(0.3274) H22(0.3504) H26(0.4437) H28(0.3819) H32(0.3148) H33(-
 0.2062) H39(0.3219) H51(-0.099) H54(0.3239) H55(-0.0175) H62(-0.2701)
 H66(0.3712) H68(0.3023) H74(0.4233) H75(0.3648) H77(-0.4086) H87(-0.4704)
 H89(0.1012) H96(0.3437) H97(0.3724) H99(0.3455) H104(0.1785) H5A(0.2054)
 H5B(0.3041) H5C(0.3411) H6A(0.3363) H6B(0.1983) H6C(0.2828) H8A(0.1714)
 H8B(0.2676) H8C(0.3084) H30A(0.1975) H30B(0.1597) H30C(0.294) H21A(0.2988)
 H21B(0.3656) H21C(0.2285) H0AA(0.3525) H0AB(0.2784) H0AC(0.2121)
 Fixed Y: H15(0.6652) H22(0.2362) H26(0.4621) H28(0.2937) H32(0.827)
 H33(0.2902) H39(0.6635) H51(0.0392) H54(0.5149) H55(0.2701) H62(-0.0005)
 H66(0.2065) H68(0.8238) H74(0.5126) H75(0.1861) H77(0.2792) H87(-0.0035)
 H89(0.0431) H96(0.4344) H97(0.1193) H99(0.3423) H104(0.2625) H5A(0.7001)
 H5B(0.7883) H5C(0.6927) H6A(0.6369) H6B(0.6354) H6C(0.7182) H8A(0.4906)
 H8B(0.564) H8C(0.4908) H30A(0.4527) H30B(0.4682) H30C(0.4667) H21A(0.7293)
 H21B(0.7467) H21C(0.7487) H0AA(0.7642) H0AB(0.8198) H0AC(0.7445)
 Fixed Z: H15(0.6375) H22(0.1931) H26(0.0614) H28(0.3491) H32(0.6965)
 H33(0.7957) H39(0.3747) H51(0.6013) H54(0.5778) H55(0.8485) H62(0.6615)
 H66(0.4314) H68(0.4326) H74(0.2208) H75(0.0323) H77(0.7886) H87(0.6667)
 H89(0.6071) H96(0.6586) H97(0.5233) H99(0.745) H104(0.8475) H5A(1.0134)
 H5B(1.0223) H5C(1.0223) H6A(1.0261) H6B(1.0204) H6C(1.0055) H8A(0.853)
 H8B(0.9421) H8C(0.853) H30A(0.7964) H30B(0.8962) H30C(0.8848) H21A(0.7936)
 H21B(0.8962) H21C(0.8794) H0AA(0.8334) H0AB(0.9091) H0AC(0.8064)
;
_olex2_submission_special_instructions 'No special instructions were received'