Two isomeric Zn(ii)-based metal‒organic frameworks constructed from a bifunctional triazolate‒carboxylate tecton exhibiting distinct gas sorption behaviors
Chen, Di-Ming; Tian, Jia-Yue; Fang, Shao-Ming; Liu, Chun-Sen; CrystEngComm 18 (2016) 2579–; doi:10.1039/C6CE00126B

data_7224548
_publ_section_title
;
 Two isomeric Zn(ii)-based metal--organic frameworks constructed from a
 bifunctional triazolate--carboxylate tecton exhibiting distinct gas
 sorption behaviors
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2579
_journal_paper_doi               10.1039/C6CE00126B
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         '0.5(C36 H24 N12 O8 Zn2)'
_chemical_formula_sum            'C18 H12 N6 O4 Zn'
_chemical_formula_weight         441.71
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1khfs8
_audit_creation_date             2015-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-30 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6252(7)
_cell_length_b                   16.5703(7)
_cell_length_c                   10.4179(5)
_cell_measurement_reflns_used    7831
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.6010
_cell_measurement_theta_min      4.0820
_cell_volume                     2524.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega   -2.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9291   38.0000  -30.0000 88

  2 omega  -13.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9291  -99.0000 -180.0000 26

  3 omega  -18.00   28.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9291  -99.0000  -60.0000 46

  4 omega  -13.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9291   38.0000 -150.0000 96

  5 omega  -55.00   34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9291  -38.0000   30.0000 89

  6 omega   49.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9291 -178.0000    0.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0287596000
_diffrn_orient_matrix_UB_12      -0.0270529000
_diffrn_orient_matrix_UB_13      -0.0341320000
_diffrn_orient_matrix_UB_21      -0.0389948000
_diffrn_orient_matrix_UB_22      0.0211980000
_diffrn_orient_matrix_UB_23      0.0222446000
_diffrn_orient_matrix_UB_31      0.0019771000
_diffrn_orient_matrix_UB_32      0.0255456000
_diffrn_orient_matrix_UB_33      -0.0545255000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17535
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1110P)^2^+6.5071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2112
_reflns_number_gt                5758
_reflns_number_total             6397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00126b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7224547--7224548.cif.'
_cod_database_code               7224548
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H10(0.051) H16(0.042) H17(0.042) H22(0.059) H31(0.063) H32(0.099)
 H33(0.058) H35(0.038) H37(0.065) H38(0.053) H42(0.066) H44(0.068) H45(0.07)
 H47(0.075) H48(0.056) H49(0.069) H56(0.102) H60(0.085) H65(0.061) H73(0.081)
 H74(0.063) H2(0.059) H1AA(0.074) H0AA(0.081)
 Fixed X: H10(0.2505) H16(0.4322) H17(-0.1141) H22(0.1563) H31(0.1572)
 H32(0.0321) H33(0.23) H35(-0.282) H37(0.0539) H38(-0.0977) H42(0.0812) H44(-
 0.4285) H45(0.1133) H47(-0.5035) H48(-0.0203) H49(0.4703) H56(-0.4886) H60(-
 0.4779) H65(0.0693) H73(0.5809) H74(0.2706) H2(-0.0055) H1AA(0.1902) H0AA(-
 0.5588)
 Fixed Y: H10(0.4023) H16(0.0854) H17(0.4039) H22(0.3624) H31(0.5248)
 H32(0.2741) H33(0.4702) H35(0.085) H37(0.1421) H38(0.4705) H42(0.626) H44(-
 0.0154) H45(0.2768) H47(-0.1255) H48(0.3647) H49(-0.0288) H56(0.2113)
 H60(0.0842) H65(0.6252) H73(0.2132) H74(0.0016) H2(0.5183) H1AA(-0.1087) H0AA(-
 0.0265)
 Fixed Z: H10(0.8043) H16(0.8652) H17(1.3074) H22(1.1239) H31(0.7832)
 H32(0.7655) H33(1.0197) H35(1.3558) H37(1.1638) H38(0.5319) H42(0.6914)
 H44(1.4009) H45(1.3058) H47(1.342) H48(0.6309) H49(0.7221) H56(1.2293)
 H60(1.0547) H65(1.2149) H73(0.6181) H74(1.0856) H2(1.3111) H1AA(1.159)
 H0AA(0.9971)
;
_olex2_submission_special_instructions 'No special instructions were received'