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_7055199
_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_moiety         'C12 H12 Cd N4 O10, 4(H2 O)'
_chemical_formula_sum            'C12 H20 Cd N4 O14'
_chemical_formula_weight         556.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 106.340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.127(4)
_cell_length_b                   15.583(4)
_cell_length_c                   14.931(3)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.33
_cell_volume                     4940.3(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_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  0.0634
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34149
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.909
_diffrn_reflns_theta_min         2.327
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       Block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_platon_squeeze_details
;
 The Platon SQUEEZE procedure was applied to recover 242 electrons per
 unit cell in a void (total volume 1690 A^3), that is, 30.2 electrons
 per formula unit. On the basis of microanalytical data, the void content
 may include 3 water molecules, i.e., a total of 30 electrons not
 far from the values estimated by SQUEEZE. 
 PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13.
;
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0580
_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^)+(0.1025P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3054
_reflns_number_total             4726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02411k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7055196--7055199.cif.'
_cod_original_cell_volume        4940.4(18)
_cod_database_code               7055199
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.848
_shelxl_version_number           2014/6
_shelx_res_checksum              6463