<i>trans</i>-Diperchloratobis(pyridine-2-carboxamide-<i>N</i>^1^,<i>O</i>)copper(II)
Sieroń, Lesław; Bukowska-Strzyżewska, Maria; Acta Crystallographica Section C 54 (1998) 322–324; doi:10.1107/S010827019701487X

data_2007107
_publ_section_title
<i>trans</i>-Diperchloratobis(pyridine-2-carboxamide-<i>N</i>^1^,<i>O</i>)copper(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              322
_journal_page_last               324
_journal_paper_doi               10.1107/S010827019701487X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (Cl O4)2 (C6 H6 N2 O)2]'
_chemical_formula_sum            'C12 H12 Cl2 Cu N4 O10'
_chemical_formula_weight         506.70
_chemical_name_systematic
' trans-Diperchlorato-bis(pyridine-2-carboxamide-N',O)copper(II)'
_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_type_scat_source
;
International Tables for Crystallography
(1992, Vol.C, Tables 4.2.6.8 and 6.1.1.4)
;
_cell_angle_alpha                92.60(2)
_cell_angle_beta                 101.697(15)
_cell_angle_gamma                107.608(14)
_cell_formula_units_Z            1
_cell_length_a                   5.8839(11)
_cell_length_b                   9.104(2)
_cell_length_c                   9.205(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      3.7
_cell_volume                     457.21(17)
_computing_cell_refinement       'Siemens P3 software'
_computing_data_collection       'Siemens P3 software'
_computing_data_reduction        'SHELXTL/PC XDISK (Sheldrick, 1990b)'
_computing_molecular_graphics    'SHELXTL/PC XP'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P3 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FK60-10 Siemens Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1984
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 96
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             255
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          <0.01
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0428P)^2^ + 0.56P] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                1629
_reflns_number_total             1799
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mu1350.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^) +
(0.0428P)^2^ + 0.56P] 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^) + (0.0428P)^2^ +
0.56P] 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        457.26(15)
_cod_database_code               2007107