A self-catenated rob-type porous coordination polymer constructed from triazolate and carboxylate ligands: fluorescence response to the reversible phase transformation
Deng, Mingli; Tai, Shijun; Zhang, Weiquan; Wang, Yongchen; Zhu, Jiaxing; Zhang, Jinsheng; Ling, Yun; Zhou, Yaming; CrystEngComm 17 (2015) 6023–; doi:10.1039/C5CE00887E

data_7220963
_publ_section_title
;
 A self-catenated rob-type porous coordination polymer constructed from
 triazolate and carboxylate ligands: fluorescence response to the
 reversible phase transformation
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6023
_journal_paper_doi               10.1039/C5CE00887E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C22 H28 N8 O8 Zn2'
_chemical_formula_weight         663.26
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.578(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.503(5)
_cell_length_b                   9.4511(12)
_cell_length_c                   9.8023(13)
_cell_measurement_reflns_used    1654
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.69
_cell_volume                     3506.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10436
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.198
_diffrn_reflns_theta_min         1.076
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            organe
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.376
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1596P)^2^+1.2386P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2249
_reflns_number_total             3144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00887e2.cif
_cod_data_source_block           MAC-13
_cod_depositor_comments
'Adding full bibliography for 7220962--7220964.cif.'
_cod_database_code               7220963
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.849
_shelxl_version_number           2013-2
_shelx_res_checksum              13661