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_4348363
_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_sum            'C12 H13 N5 O5 Zn2'
_chemical_formula_weight         438.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_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                 91.687(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.692(3)
_cell_length_b                   7.4594(9)
_cell_length_c                   9.8769(12)
_cell_measurement_temperature    123(2)
_cell_volume                     1597.5(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  '/w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3799
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_min         2.749
_diffrn_source                   CCD
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1500
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0299P)^2^+6.9074P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1399
_reflns_number_total             1500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4qi00190g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1597.5(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4348363
_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           2013-2
_shelx_res_checksum              64355
_shelx_hkl_checksum              35707