Unique microporous NbO-type CoII/ZnII MOFs from double helical chains: Sorption and luminescent properties
Dong, Wen-Wen; Xia, Liang; Peng, Zhen; Zhao, Jun; Wu, Ya-Pan; Zhang, Jian; Li, Dong-Sheng; Journal of Solid State Chemistry 238 (2016) 170–174; doi:10.1016/j.jssc.2016.03.027

data_1561506
_publ_section_title
;
 Unique microporous NbO-type CoII/ZnII MOFs from double helical chains:
 Sorption and luminescent properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              170
_journal_page_last               174
_journal_paper_doi               10.1016/j.jssc.2016.03.027
_journal_volume                  238
_journal_year                    2016
_chemical_formula_sum            'C22 H14 Co N12'
_chemical_formula_weight         505.38
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   27.720(5)
_cell_length_b                   27.720(5)
_cell_length_c                   8.840(3)
_cell_measurement_reflns_used    4293
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     5883(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury375R'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1464
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17062
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.862
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_correction_T_min  0.8859
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2313
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0762
_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^)+(0.0523P)^2^+10.1781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1938
_reflns_number_total             2301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           z_sq_d
_cod_original_cell_volume        5882(3)
_cod_database_code               1561506
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.904
_shelx_res_checksum              25457
_shelx_hkl_checksum              91049