Three pillared-layered inorganic‒organic hybrid polymers with efficient luminescence
Liu, Xi; Zhao, Zhen; Wang, Chun-Hai; Fu, Shan; Huang, Kun-Lin; RSC Adv. 7 (2017) 40632–; doi:10.1039/C7RA07061F

data_7228963
_publ_section_title
;
 Three pillared-layered inorganic--organic hybrid polymers with efficient
 luminescence
;
_journal_issue                   64
_journal_name_full               'RSC Adv.'
_journal_page_first              40632
_journal_paper_doi               10.1039/C7RA07061F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         Cd(SCN)2Tz.CH3CN
_chemical_formula_sum            'C16 H12 Cd N8 O0 S2'
_chemical_formula_weight         492.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-04 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.229(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.615(2)
_cell_length_b                   10.017(3)
_cell_length_c                   26.635(4)
_cell_measurement_reflns_used    6251
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.99
_cell_volume                     2026.2(9)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker APEX3'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.547
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             976
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'layer diffusion'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.645
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3760
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0690P)^2^+6.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3132
_reflns_number_total             3760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra07061f2.cif
_cod_data_source_block           14
_cod_original_cell_volume        2026.0(9)
_cod_database_code               7228963
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              19673