Bis(5-<i>n</i>-butylpyridine-2-carboxylato)copper(II)
Lu He; Jian-Bin Yan; Xian-Xia Guo; Wen-Dong Song; Acta Crystallographica Section E 63 (2007) m1649–m1649; doi:10.1107/S1600536807024580

data_2214013
_publ_contact_author_address
;
College of Science, Guang Dong Ocean University,
Zhanjiang 524088
P.R. China
;
_publ_contact_author_email       songwd60@126.com
_publ_contact_author_fax         '86 0759 2383636'
_publ_contact_author_name        'Wen-Dong Song'
_publ_contact_author_phone       '86 0759 2383559'
_publ_section_title
;
 Bis(5-<i>n</i>-butylpyridine-2-carboxylato)copper(II)
;
_journal_coeditor_code           ZL2030
_journal_date_accepted           2007-05-18
_journal_date_recd_electronic    2007-05-18
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1649
_journal_page_last               m1649
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807024580
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C10 H12 O2 N1)2]'
_chemical_formula_moiety         'C20 H24 Cu N2 O4'
_chemical_formula_sum            'C20 H24 Cu N2 O4'
_chemical_formula_weight         419.95
_chemical_name_systematic
;
Bis(5-n-butylpyridine-2-carboxylato)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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.338(2)
_cell_angle_beta                 89.399(2)
_cell_angle_gamma                78.7060(10)
_cell_formula_units_Z            1
_cell_length_a                   5.50520(10)
_cell_length_b                   8.0683(3)
_cell_length_c                   11.3008(5)
_cell_measurement_reflns_used    3400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.63
_cell_volume                     462.70(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.1032
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3391
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.74
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             219
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                1592
_reflns_number_total             1788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2030.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_original_sg_symbol_H-M      P-1
_cod_database_code               2214013
_cod_database_fobs_code          2214013