Experimental and theoretical study of photoluminescence and magnetic properties of metal‒organic polymers based on squarate and tetrazolate moieties containing linkers
Seco, Jose M.; Calahorro, Antonio J.; Sebastian, Eider San; Salinas-Castillo, Alfonso; Colacio, Enrique; Rodríguez-Diéguez, Antonio; New Journal of Chemistry 39 (2015) 9926–; doi:10.1039/C5NJ02474A

data_7059089
_publ_section_title
;
 Experimental and theoretical study of photoluminescence and magnetic
 properties of metal--organic polymers based on squarate and tetrazolate
 moieties containing linkers
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9926
_journal_paper_doi               10.1039/C5NJ02474A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C5 H7 N5 O6 Zn'
_chemical_formula_weight         298.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-07 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.5680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1736(8)
_cell_length_b                   10.0387(10)
_cell_length_c                   11.0871(11)
_cell_measurement_reflns_used    1441
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.60
_cell_volume                     871.95(15)
_computing_cell_refinement       'Bruker smart'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_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 0.925
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.106
_diffrn_reflns_theta_min         2.600
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1978
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0491P)^2^+0.0978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1646
_reflns_number_total             1978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02474a2.cif
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059089
_shelxl_version_number           2014-3
_shelx_res_checksum              22304