Aqua(dicyanonitrosomethanido-<i>O</i>)bis(1,10-phenanthroline-<i>N</i>,<i>N</i>')copper(II) Dicyanonitrosomethanide
Mikloš, Dušan; Potočňák, Ivan; Dunaj-Jurčo, Michal; Jäger, Lothar; Acta Crystallographica Section C 54 (1998) 33–36; doi:10.1107/S0108270197010251

data_2006935
_publ_section_title
;Aqua(dicyanonitrosomethanido-<i>O</i>)bis(1,10-phenanthroline-<i>N</i>,<i>N</i>')copper(II)
 Dicyanonitrosomethanide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              33
_journal_page_last               36
_journal_paper_doi               10.1107/S0108270197010251
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical
'[Cu(C~12~H~8~N~2~)~2~H~2~O(ONC(CN)~2~)]^+^[ONC(CN)~2~]^-^'
_chemical_formula_iupac
'[Cu (C3 N3 O1)(C12 H8 N2)2 (H2 O1)] (C3 N3 O1)'
_chemical_formula_moiety         '[Cu(dcnm)H~2~O(phen)~2~]^+^[dcnm]^-^'
_chemical_formula_structural     '[Cu(dcnm)H~2~O(phen)~2~]^+^[dcnm]^-^'
_chemical_formula_sum            'C30 H18 Cu N10 O3'
_chemical_formula_weight         630.08
_chemical_name_systematic
;
Aquadicyanonitrosomethanidobis(1,10-phenanthroline)copper(II)
Dicyanonitrosomethanide
;
_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
_cell_angle_alpha                108.10(5)
_cell_angle_beta                 92.96(5)
_cell_angle_gamma                96.01(4)
_cell_formula_units_Z            2
_cell_length_a                   9.291(5)
_cell_length_b                   11.773(5)
_cell_length_c                   13.079(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.69
_cell_measurement_theta_min      3.86
_cell_volume                     1347.0(14)
_computing_cell_refinement       'Syntex P2~1~ software'
_computing_data_collection       'Syntex P2~1~ software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XFPS (Pavel\<c\'ik, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.1596
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5906
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        4.9
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type
'empirical via \y scans of 17 reflections (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      1.500(10)
_exptl_crystal_density_method
'measured by flotation in CCl~4~/CHBr~3~/benzene'
_exptl_crystal_description       prism
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.784
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    'All phen H atoms refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.784
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.148
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0339P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.099
_refine_ls_wR_factor_obs         .084
_reflns_number_observed          2553
_reflns_number_total             5906
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1234.cif
_cod_data_source_block           fn2a
_cod_depositor_comments
;
 Marking attached hydrogen comments.

 Antanas Vaitkus,
 2017-03-25

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0339P)^2^] 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^)+(0.0339P)^2^]
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        1347.0(13)
_cod_database_code               2006935