pH dependent synthesis of Zn(ii) and Cd(ii) coordination polymers with dicarboxyl-functionalized arylhydrazone of barbituric acid: photoluminescence properties and catalysts for Knoevenagel condensation
Karmakar, Anirban; Paul, Anup; Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.; New J. Chem. 40 (2016) 1535–; doi:10.1039/C5NJ02411K

data_7055197
_publ_section_title
;
 pH dependent synthesis of Zn(ii) and Cd(ii) coordination polymers with
 dicarboxyl-functionalized arylhydrazone of barbituric acid:
 photoluminescence properties and catalysts for Knoevenagel condensation
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              1535
_journal_paper_doi               10.1039/C5NJ02411K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C12 H10 Cd N4 O9'
_chemical_formula_weight         466.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                107.894(2)
_cell_angle_beta                 91.326(3)
_cell_angle_gamma                113.088(2)
_cell_formula_units_Z            2
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_cell_length_b                   10.0231(6)
_cell_length_c                   10.5151(7)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.84
_cell_volume                     716.27(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_laue_measured_fraction_full 0.985
_diffrn_reflns_laue_measured_fraction_max 0.986
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11614
_diffrn_reflns_point_group_measured_fraction_full 0.985
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.835
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  0.7
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_diff_density_max         1.259
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.4349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2808
_reflns_number_total             2899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02411k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7055196--7055199.cif.'
_cod_database_code               7055197
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.785
_shelxl_version_number           2014/6
_shelx_res_checksum              27289