μ-Cyano-1:2κ^2^<i>C</i>:<i>N</i>-tetracyano-1κ^4^<i>C</i>-(5-methyl-5-nitro-3,7-diazanonane-1,9-diamine-2κ^4^<i>N</i>^1,3,7,9^)-nitrosyl-1κ<i>N</i>-copper(II)iron(II) dihydrate
Shen, Liang; Zhang, Yi-Jian; Sheng, Guo-Ding; Wang, Hua-Tong; Acta Crystallographica Section C 58 (2002) m382–m384; doi:10.1107/S0108270102009149

data_2012801
_publ_section_title
;\m-Cyano-1:2\k^2^<i>C</i>:<i>N</i>-tetracyano-1\k^4^<i>C</i>-(5-methyl-5-nitro-3,7-diazanonane-1,9-diamine-2\k^4^<i>N</i>^1,3,7,9^)-nitrosyl-1\k<i>N</i>-copper(II)iron(II)
 dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m382
_journal_page_last               m384
_journal_paper_doi               10.1107/S0108270102009149
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu Fe (C8 H21 N5 O2) (C N)5 (N O)] , 2H2 O'
_chemical_formula_moiety         'C13 H21 Cu Fe N11 O3 , 2H2 O'
_chemical_formula_sum            'C13 H25 Cu Fe N11 O5'
_chemical_formula_weight         534.83
_chemical_name_systematic
;
\m-Cyano-1:2\k^2^C:N-tetracyano-1\k^4^C-(5-methyl-5-nitro-3,7-diazanonane-
1,9-diamine-2\k^4^N)-nitrosyl-1\kN-copper(II)iron(II) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                85.550(10)
_cell_angle_beta                 80.11(2)
_cell_angle_gamma                68.200(10)
_cell_formula_units_Z            2
_cell_length_a                   8.470(2)
_cell_length_b                   9.702(2)
_cell_length_c                   14.648(3)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15.93
_cell_measurement_theta_min      2.64
_cell_volume                     1100.9(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990a)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4302
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0.54
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.0042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3874
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.025
_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^)+(0.0379P)^2^+0.3921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                3436
_reflns_number_total             3874
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1643.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012801
_cod_database_fobs_code          2012801