Tetraaquabis(3-pyridinecarboxamide-κ<i>N</i>)copper(II) bis(2,4,6-trinitrophenolate)
Zeng, Ming-Hua; Zhu, Li-Hong; Liang, Hong; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m822–m823; doi:10.1107/S1600536806009500

data_2208522
_publ_section_title
;
 Tetraaquabis(3-pyridinecarboxamide-\k<i>N</i>)copper(II)
 bis(2,4,6-trinitrophenolate)
;
_journal_coeditor_code           BT2031
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m822
_journal_page_last               m823
_journal_paper_doi               10.1107/S1600536806009500
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C6 H6 N2 O)2 (H2 O)4], (C6 H2 N3 O7)2'
_chemical_formula_moiety         'C12 H20 Cu N4 O6 2+, 2C6 H2 N3 O7 -'
_chemical_formula_sum            'C24 H24 Cu N10 O20'
_chemical_formula_weight         836.07
_chemical_name_systematic
;Tetraaquabis(3-pyridinecarboxamide-\kN)copper(II)
 bis(2,4,6-trinitrophenolate)
;
_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           SHELXL-97
_cell_angle_alpha                84.850(10)
_cell_angle_beta                 88.610(10)
_cell_angle_gamma                83.310(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1540(10)
_cell_length_b                   14.360(2)
_cell_length_c                   15.704(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      3.8
_cell_volume                     1595.7(4)
_computing_cell_refinement       'LEAST SQUARES in XSCANS'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'REDUCE in XSCANS'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6306
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        4.37
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0855P)^2^+0.8133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                4260
_reflns_number_total             5613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2031.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 
;
_cod_database_code               2208522
_cod_database_fobs_code          2208522