<i>cis</i>-Bis(ethylenediamine)bis(pyridine)nickel(II) dinitrate
Baldwin, Michael J.; Krause Bauer, Jeanette A.; Acta Crystallographica Section C 55 (1999) 1772–1773; doi:10.1107/S0108270199010458

data_2009206
_publ_section_title
;
 <i>cis</i>-Bis(ethylenediamine)bis(pyridine)nickel(II) dinitrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1772
_journal_page_last               1773
_journal_paper_doi               10.1107/S0108270199010458
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (C2 H8 N2)2 (C5 H5 N)2] (N O3)2'
_chemical_formula_moiety         'C14 H26 N6 Ni 2+, 2N O3 1-'
_chemical_formula_sum            'C14 H26 N8 Ni O6'
_chemical_formula_weight         461.14
_chemical_melting_point          'decomposes 234-240\% C'
_chemical_name_systematic
;
cis-bis(ethylenediamine)-bis(pyridyl)nickel(II) nitrate
;
_chemical_temperature_decomposition 510(3)
_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                 94.680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8890(10)
_cell_length_b                   8.1070(10)
_cell_length_c                   28.7150(10)
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      3.57
_cell_volume                     2062.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Version 5.03)'
_computing_publication_material  'SHELXTL (Version 5.03)'
_computing_structure_refinement  'SHELXTL (Version 5.1; Bruker, 1997)'
_computing_structure_solution    'SHELXTL (Version 5.03; Bruker, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 0.8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11984
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink--purple
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.102
_refine_ls_R_factor_gt           0.055
_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^)+(0.0292P)^2^+2.1385P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                2718
_reflns_number_total             4170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1089.cif
_cod_data_source_block           1
_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 

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'decomposes 234-240\% C'. The value 'decomposes 234-240\% C' was changed
to '510(3)' - it was converted from degrees Celsius(C) to Kelvins(K), 
the average value was taken and precision was estimated.

Adriana Da\<skevi\<c, 2011-06-07

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009206
_cod_database_fobs_code          2009206