Crystal structure of a cadmium sulfate coordination polymer based on the 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine ligand
Jiajaroen, Suwadee; Chainok, Kittipong; Acta Crystallographica Section E 76 (2020) 958–961; doi:10.1107/S2056989020006830

data_2243417
_publ_section_title
;
 Crystal structure of a cadmium sulfate coordination polymer based on the
 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine ligand
;
_journal_coeditor_code           WM5546
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              958
_journal_page_last               961
_journal_paper_doi               10.1107/S2056989020006830
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cd (S O4) (C10 H8 N8)0.5 (H2 O)]'
_chemical_formula_moiety         'C5 H6 Cd N4 O5 S'
_chemical_formula_sum            'C5 H6 Cd N4 O5 S'
_chemical_formula_weight         346.60
_chemical_name_systematic
Poly[aquahemi[\m~2~-3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine](\m~3~-sulfato)cadmium(II)]
_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   mixed
_atom_sites_solution_primary     dual
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Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
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_cell_angle_gamma                90
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_cell_length_a                   9.3000(3)
_cell_length_b                   7.9798(2)
_cell_length_c                   13.2586(4)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      28.368
_cell_measurement_theta_min      3.429
_cell_volume                     941.60(5)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
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SAINT (Bruker, 2016)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24280
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_min         3.211
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
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_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6599
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_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.445
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.372
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0144
_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^)+(0.0176P)^2^+0.6173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                2338
_reflns_number_total             2357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5546sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243417
_shelx_estimated_absorpt_t_min   0.535
_shelx_estimated_absorpt_t_max   0.656
_shelx_hkl_checksum              46709
_shelx_res_checksum              89973
_cod_database_fobs_code 2243417