2D-Coordination Polymers based on 1H-Indazole-4-carboxylic acid and Transition Metal ions: Magnetic, Luminescent and Biological Properties
García-Valdivia, Antonio A.; Zabala-Lekuona, Andoni; Ramírez-Rodríguez, Gloria Belén; Delgado-López, José Manuel; Fernandez, Belen; Cepeda, Javier; Rodríguez Diéguez, Antonio; CrystEngComm  (2020) –; doi:10.1039/D0CE00544D

data_7240800
_publ_section_title
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 2D-Coordination Polymers based on 1H-Indazole-4-carboxylic acid and
 Transition Metal ions: Magnetic, Luminescent and Biological Properties
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00544D
_journal_year                    2020
_chemical_formula_sum            'C16 H10 Cd N4 O4'
_chemical_formula_weight         434.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
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2020-01-28 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3609(15)
_cell_length_b                   9.9856(11)
_cell_length_c                   12.3887(14)
_cell_measurement_reflns_used    17935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.62
_cell_volume                     1529.1(3)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29005
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.942
_diffrn_reflns_theta_min         2.622
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.9433.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.640
_refine_diff_density_min         -2.878
_refine_diff_density_rms         0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.496
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.1130
_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^)+96.3397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2890
_refine_ls_wR_factor_ref         0.2917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1829
_reflns_number_total             2010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00544d2.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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 
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_cod_database_code               7240800
_shelxl_version_number           2014-3
_shelx_res_checksum              19867
_shelx_hkl_checksum              51370