Syntheses, structures and gas sorption properties of two coordination polymers with a unique type of supramolecular isomerism
Qi, Xiao-Lin; Ye, Jia-Wen; Lin, Rui-Biao; Liao, Pei-Qin; Liu, Si-Yang; He, Chun-Ting; Zhang, Jie-Peng; Chen, Xiao-Ming; Inorganic Chemistry Frontiers 2 (2015) 136–; doi:10.1039/C4QI00190G

data_4348364
_publ_section_title
;
 Syntheses, structures and gas sorption properties of two coordination
 polymers with a unique type of supramolecular isomerism
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              136
_journal_paper_doi               10.1039/C4QI00190G
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C12 H13 N5 O5 Zn2'
_chemical_formula_sum            'C12 H13 N5 O5 Zn2'
_chemical_formula_weight         438.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-10-29 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.214(3)
_cell_length_b                   7.4339(16)
_cell_length_c                   7.5208(16)
_cell_measurement_temperature    93(2)
_cell_volume                     794.7(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  '/w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2801
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_min         2.708
_diffrn_source                   CCD
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         870
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+1.4542P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                755
_reflns_number_total             870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4qi00190g2.cif
_cod_data_source_block           2
_cod_database_code               4348364
_shelx_estimated_absorpt_t_min   0.461
_shelx_estimated_absorpt_t_max   0.750
_shelxl_version_number           2013-2
_shelx_res_checksum              60476
_shelx_hkl_checksum              48296