A planar cyclic hexamer of water molecules in dichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine)cadmium(II) trihydrate
Xie, Hong-Zhen; Pan, Wei-Juan; Acta Crystallographica Section C 63 (2007) m204–m206; doi:10.1107/S0108270107015703

data_2015959
_publ_section_title
;
 A planar cyclic hexamer of water molecules in
 dichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine)cadmium(II) trihydrate
;
_journal_coeditor_code           LN3046
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m204
_journal_page_last               m206
_journal_paper_doi               10.1107/S0108270107015703
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd Cl2 (C18 H12 N6)], 3H2 O'
_chemical_formula_moiety         'C18 H12 Cd Cl2 N6, 3(H2 O)'
_chemical_formula_sum            'C18 H18 Cd Cl2 N6 O3'
_chemical_formula_weight         549.68
_chemical_name_systematic
;
dichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine)cadmium(II) trihydrate
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 98.67(3)
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_cell_length_b                   11.118(2)
_cell_length_c                   11.568(2)
_cell_measurement_reflns_used    9394
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.12
_cell_volume                     1065.2(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10540
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi,1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
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_refine_ls_number_reflns         4829
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                4035
_reflns_number_total             4829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3046.cif
_cod_data_source_block           I
_cod_original_cell_volume        1065.3(4)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2015959
_cod_database_fobs_code          2015959