Bis(pyrazine-2-carboxamide)bis(trifluoromethanesulfonato)copper(II) monohydrate
Kristiansson, Olof; Acta Crystallographica Section E 58 (2002) m130–m132; doi:10.1107/S1600536802003252

data_2200887
_publ_section_title
;
 Bis(pyrazine-2-carboxamide)bis(trifluoromethanesulfonato)copper(II)
 monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m130
_journal_page_last               m132
_journal_paper_doi               10.1107/S1600536802003252
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C5 H5 N3 O)2 (CF3 SO3 )2 ] , H2 O'
_chemical_formula_moiety         'C12 H10 Cu F6 N6 O8 S2, H2 O'
_chemical_formula_sum            'C12 H12 Cu F6 N6 O9 S2'
_chemical_formula_weight         625.94
_chemical_name_systematic
;
bis(pyrazine-2-caboxamide)bis(trifluoromethanesulphonato)copper(II)
monohydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9014(7)
_cell_length_b                   13.7809(11)
_cell_length_c                   18.8910(15)
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.16
_cell_volume                     2317.3(3)
_computing_cell_refinement       'SMART and SAINT (1998)'
_computing_data_collection       'SMART (1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (1998)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .979
_diffrn_measured_fraction_theta_max .979
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0354
_diffrn_reflns_av_sigmaI/netI    .0300
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13434
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%
;
neglible as determined from a repetition of the first 50 frames
at the end of the experiment
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  .8094
_exptl_absorpt_correction_T_min  .7097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' (SADABS; Bruker, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .18
_refine_diff_density_max         .525
_refine_diff_density_min         -.539
_refine_ls_extinction_coef       .0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .887
_refine_ls_R_factor_all          .0517
_refine_ls_R_factor_gt           .0367
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0773P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1003
_refine_ls_wR_factor_ref         .1050
_reflns_number_gt                1907
_reflns_number_total             2738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm6000.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2200887
_cod_database_fobs_code          2200887