(3,5-Dinitrobenzoato-κ<i>O</i>)bis[(2-pyridyl)methanol-κ^2^<i>N</i>,<i>O</i>]copper(II) 3,5-dinitrobenzoate
Maroszová, Jaroslava; Stachová, Petra; Vasková, Zuzana; Valigura, Dušan; Koman, Marian; Acta Crystallographica Section E 62 (2006) m109–m110; doi:10.1107/S1600536805041310

data_2207740
_publ_section_title
;(3,5-Dinitrobenzoato-\k<i>O</i>)bis[(2-pyridyl)methanol-\k^2^<i>N</i>,<i>O</i>]copper(II)
 3,5-dinitrobenzoate
;
_journal_coeditor_code           CI6702
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m109
_journal_page_last               m110
_journal_paper_doi               10.1107/S1600536805041310
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C7 H3 N2 O6) (C6 H7 N O)2] (C7 H3 N2 O6)'
_chemical_formula_moiety         'C19 H17 Cu N4 O8 + , C7 H3 N2 O6 -'
_chemical_formula_sum            'C26 H20 Cu N6 O14'
_chemical_formula_weight         704.02
_chemical_name_systematic
;
(3,5-Dinitrobenzoato-\k^2^O,O')bis[(2-pyridyl)methanol-\k^2^N,O]copper(II)
3,5-dinitrobenzoate
;
_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           SHELXL97
_cell_angle_alpha                95.290(10)
_cell_angle_beta                 108.680(10)
_cell_angle_gamma                91.800(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8700(10)
_cell_length_b                   12.1810(10)
_cell_length_c                   12.7320(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      4.2
_cell_volume                     1440.9(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \f
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7697
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  3
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1990)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.629
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                5266
_reflns_number_total             6556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6702.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               2207740