μ-Aqua-pentaaqua[μ-3,6-bis(6-methyl-2-pyridyl)pyridazine]chlorodinickel(II) trichloride trihydrate
Sung, Nack-Do; Yun, Ki-Seob; Kim, Jin-Gyu; Suh, Il-Hwan; Acta Crystallographica Section C 56 (2000) e370–e371; doi:10.1107/S0108270100010507

data_2011361
_publ_section_title
;\m-Aqua-pentaaqua[\m-3,6-bis(6-methyl-2-pyridyl)pyridazine]chlorodinickel(II)
 trichloride trihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e370
_journal_page_last               e371
_journal_paper_doi               10.1107/S0108270100010507
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni2 Cl (C16 H14 N4) (H2 O)6] 3Cl, 3H2 O'
_chemical_formula_moiety         'C16 H26 Cl N4 Ni2 O6 3+, 3Cl 1-, 3H2 O'
_chemical_formula_sum            'C16 H32 Cl4 N4 Ni2 O9'
_chemical_formula_weight         683.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.119(13)
_cell_angle_beta                 103.677(10)
_cell_angle_gamma                96.013(14)
_cell_formula_units_Z            2
_cell_length_a                   11.1807(11)
_cell_length_b                   11.626(3)
_cell_length_c                   11.7904(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      11.3
_cell_volume                     1347.2(5)
_computing_cell_refinement       'CAD-4 EXPRESS Software'
_computing_data_collection       'CAD-4 EXPRESS Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .0259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4975
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  .544
_exptl_absorpt_correction_T_min  .281
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .33
_refine_diff_density_max         .66
_refine_diff_density_min         -.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^+1.2395P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .080
_reflns_number_gt                3927
_reflns_number_total             4725
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1347.2(4)
_cod_database_code               2011361
_cod_database_fobs_code          2011361