<i>trans</i>-Diaquatetrakis(3,5-dimethylpyrazole-<i>N</i>^2^)nickel(II) dichloride
Małecka, Magdalena; Rybarczyk, Agnieszka; Olszak, Tomasz A.; Malinowska, Katarzyna; Ochocki, Justyn; Acta Crystallographica Section C 57 (2001) 513–514; doi:10.1107/S0108270100020746

data_2011983
_publ_section_title
;
 <i>trans</i>-Diaquatetrakis(3,5-dimethylpyrazole-<i>N</i>^2^)nickel(II)
 dichloride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              513
_journal_page_last               514
_journal_paper_doi               10.1107/S0108270100020746
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni(C5 H8 N2 )4 (H2 O)2 ]Cl2 '
_chemical_formula_moiety         'C20 H36  N8 Ni O2 2+ , 2Cl - '
_chemical_formula_sum            'C20 H36 Cl2 N8 Ni O2'
_chemical_formula_weight         550.18
_chemical_name_systematic
;
trans diaqua [tetrakis(3,5-dimethylopyrazole- N^2^)] nickel (II) dichloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.77(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.505(3)
_cell_length_b                   14.213(2)
_cell_length_c                   18.822(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.760
_cell_measurement_theta_min      6.125
_cell_volume                     2807.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1989a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989b)'
_computing_molecular_graphics
;
ORTEX (McArdle, 1995)
;
_computing_publication_material  'PARST97 (Nardelli, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'AFC5S Rigaku'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0240
_diffrn_reflns_av_sigmaI/netI    .0657
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5343
_diffrn_reflns_theta_full        32.57
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .912
_exptl_absorpt_correction_T_max  .788
_exptl_absorpt_correction_T_min  .560
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      1.300
_exptl_crystal_density_method
;
flotation in xylene, bromobenzene, toluene and heptane
;
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .842
_refine_diff_density_min         -.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         5109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          .1222
_refine_ls_R_factor_gt           .0567
_refine_ls_shift/su_max          .026
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0852P)^2^] where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1706
_reflns_number_gt                3056
_reflns_number_total             5110
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1497.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value ' analytical'
changed to 'analytical' 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        2807.1(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011983
_cod_database_fobs_code          2011983