Crystal structure of aquadichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine-κ3 N,N′,N′′)nickel(II) monohydrate, C18H16Cl2N6NiO2
Yağci, Nermin Kahveci; Güven, Kutalmış; Yildiz, Gökçen Dikici; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 485–487; doi:10.1515/ncrs-2016-0332

data_8106579
_publ_section_title
;
 Crystal structure of
 aquadichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine-\k3
 N,N&#x2032;,N&#x2032;&#x2032;)nickel(II) monohydrate, C18H16Cl2N6NiO2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              485
_journal_page_last               487
_journal_paper_doi               10.1515/ncrs-2016-0332
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C18 H14 Cl2 N6 Ni O, H2 O'
_chemical_formula_sum            'C18 H16 Cl2 N6 Ni O2'
_chemical_formula_weight         477.98
_chemical_name_common
dichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II)dihydrate
_chemical_name_systematic
dichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II)dihydrate
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 99.309(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5737(6)
_cell_length_b                   11.4177(9)
_cell_length_c                   20.3031(16)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      3.00
_cell_volume                     1961.3(3)
_computing_data_collection       'Bruker APEX2'
_computing_publication_material  'enCIFer. Ver. 1.5.2. (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         2.997
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+2.2932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3484
_reflns_number_total             4875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0332_suppl.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Yes' was changed to 'yes' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (15 times).

data item '_geom_bond_publ_flag' value 'Yes' was changed to 'yes' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (6 times).

data item '_geom_hbond_publ_flag' value 'Yes' was changed to 'yes' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (3 times).

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106579
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              39450
_shelx_hkl_checksum              23625