Bis[bis(pyrimidin-2-yl-κ<i>N</i>)amine](dicyanamido-κ<i>N</i>^1^)(trifluoromethanesulfonato-κ<i>O</i>)copper(II) ethanol hemisolvate forms a hydrogen-bonded chain
Kooijman, Huub; Spek, Anthony L.; Albada, Gerard A. van; Gamez, Patrick; Reedijk, Jan; Acta Crystallographica Section C 60 (2004) m51–m54; doi:10.1107/S0108270103028385

data_2013755
_publ_section_title
;Bis[bis(pyrimidin-2-yl-\k<i>N</i>)amine](dicyanamido-\k<i>N</i>^1^)(trifluoromethanesulfonato-\k<i>O</i>)copper(II)
 ethanol hemisolvate forms a hydrogen-bonded chain
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m51
_journal_page_last               m54
_journal_paper_doi               10.1107/S0108270103028385
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu (C F3 S O3) (C2 N3) (C8 H7 N5)2] , 0.5C2 H6 O'
_chemical_formula_moiety         'C19 H14 Cu F3 N13 O3 S , 0.5(C2 H6 O)'
_chemical_formula_structural     '(Cu 2+) (C2 N3)- (S O3 C F3)- 2(C8 H7 N5)'
_chemical_formula_sum            'C20 H17 Cu F3 N13 O3.5 S'
_chemical_formula_weight         625.05
_chemical_name_systematic
;
Bis[bis(pyrimidin-2-yl-\kN)amine](dicyanamido-
\kN^1^)(trifluoromethanesulfonato-\kO)copper(II) ethanol hemisolvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.047(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.972(2)
_cell_length_b                   13.751(2)
_cell_length_c                   18.516(4)
_cell_measurement_reflns_used    304
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     2519.8(8)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD area-detector'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.119
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56102
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.023
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.55
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0468P)^2^] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                3766
_reflns_number_total             5712
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1041.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.

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 21/c'
_cod_original_formula_sum        'C19 H14 Cu F3 N13 O3 S , 0.5(C2 H6 O)'
_cod_database_code               2013755
_cod_database_fobs_code          2013755