Multifunctional fluorescence responses of phenyl-amide-bridged d10 coordination polymers structurally regulated by dicarboxylates and metal ions
Liu, Guocheng; Han, Shengwei; Gao, Yue; Xu, Na; Wang, Xiuli; Chen, Baokuan; CrystEngComm 22 (2020) 7952–7961; doi:10.1039/D0CE01351J

data_7241602
_publ_section_title
;
 Multifunctional fluorescence responses of phenyl-amide-bridged d10
 coordination polymers structurally regulated by dicarboxylates and metal
 ions
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7952
_journal_page_last               7961
_journal_paper_doi               10.1039/D0CE01351J
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C18 H15 Cd N2 O6'
_chemical_formula_weight         467.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-04-17 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                78.9440(10)
_cell_angle_beta                 87.6710(10)
_cell_angle_gamma                76.2220(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4820(3)
_cell_length_b                   8.3416(4)
_cell_length_c                   14.5588(6)
_cell_measurement_reflns_used    5071
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.43
_cell_volume                     866.11(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6366
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.8289
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.4540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                4032
_reflns_number_total             4277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01351j2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        866.11(6)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7241602