Tetraaqua(1,10-phenanthroline-<i>N</i>,<i>N</i>)nickel(II) dinitrate monohydrate
Namouchi Cherni, Saoussen; Driss, Ahmed; Jouini, Tahar; Acta Crystallographica Section C 55 (1999) 1248–1250; doi:10.1107/S0108270199004874

data_2008763
_publ_section_title
;
 Tetraaqua(1,10-phenanthroline-<i>N</i>,<i>N</i>)nickel(II) dinitrate
 monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1248
_journal_page_last               1250
_journal_paper_doi               10.1107/S0108270199004874
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Ni(C12 H8 N2 )(H2 O)4](NO3 )2 , H2 O'
_chemical_formula_structural     Ni[(C12H8N2)(H2O)4](NO3-)2.H2O
_chemical_formula_sum            'C12 H18 N4 Ni O11'
_chemical_formula_weight         453.01
_chemical_name_systematic
;
 Tetraaqua(1,10-Phenanthroline)Nickel(II) Dinitrate Monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7830(10)
_cell_length_b                   13.629(2)
_cell_length_c                   15.411(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.82
_cell_measurement_theta_min      10.77
_cell_volume                     1838.5(4)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection
'CAD4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3740
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   'empirical \y scan (North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.242
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_obs          0.0352
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0343P)^2^+1.0044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0877
_refine_ls_wR_factor_obs         0.0800
_reflns_number_observed          2852
_reflns_number_total             3602
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1300.cif
_cod_data_source_block           cher12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0343P)^2^+1.0044P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0343P)^2^+1.0044P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1838.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008763