Influence of a series of pyridine ligands on the structure and photophysical properties of Cd(ii) complexes
Ejarque, Daniel; Calvet, Teresa; Font-Bardia, Mercè; Pons, Josefina; CrystEngComm  (2022) –; doi:10.1039/D1CE01584B

data_7244620
_publ_section_title
;
 Influence of a series of pyridine ligands on the structure and
 photophysical properties of Cd(ii) complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01584B
_journal_year                    2022
_chemical_formula_moiety         'C27 H25 Cd N3 O6'
_chemical_formula_sum            'C27 H25 Cd N3 O6'
_chemical_formula_weight         599.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-26 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   10.0971(4)
_cell_length_c                   17.8998(6)
_cell_measurement_reflns_used    9478
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.33
_cell_volume                     2510.44(16)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_min         2.331
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_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6583
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_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.150
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_exptl_crystal_size_min          0.080
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_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+3.1520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0626
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_reflns_number_total             7615
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_res_checksum              41405