Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane
Perdih, Franc; Acta Crystallographica Section B 72 (2016) 828–835; doi:10.1107/S2052520616014566

data_2108004
_publ_section_title
;
 Cu^II^ and Zn^II^ \b-diketonate coordination polymers based on
 pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane
;
_journal_coeditor_code           EB5048
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              828
_journal_page_last               835
_journal_paper_doi               10.1107/S2052520616014566
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C24 H17 F6 N3 O4 Zn'
_chemical_formula_sum            'C24 H17 F6 N3 O4 Zn'
_chemical_formula_weight         590.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.198(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5334(4)
_cell_length_b                   9.2949(2)
_cell_length_c                   13.0287(5)
_cell_measurement_reflns_used    5290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3455
_cell_measurement_theta_min      2.7850
_cell_volume                     1263.79(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12548
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.791
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro; Oxford Diffraction, 2013'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0386P)^2^+0.3634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                2260
_reflns_number_total             2861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb5048sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2108003--2108008.cif.'
_cod_original_cell_volume        1263.79(8)
_cod_database_code               2108004
_cod_database_fobs_code          2108004
_shelx_estimated_absorpt_t_min   0.621
_shelx_estimated_absorpt_t_max   0.969
_shelx_hkl_checksum              69772
_shelx_res_checksum              77058