<i>catena</i>-Poly[[copper(II)-μ-2-[bis(2-pyridylmethyl)amino]butyrato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>:κ<i>O</i>'] perchlorate]
Choi, Ki-Young; Choi, Seung-Chul; Ko, Jaejung; Kang, Sang Ook; Han, Won-Sik; Acta Crystallographica Section C 63 (2007) m85–m87; doi:10.1107/S0108270106049870

data_2015848
_publ_section_title
;<i>catena</i>-Poly[[copper(II)-\m-2-[bis(2-pyridylmethyl)amino]butyrato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>:\k<i>O</i>']
 perchlorate]
;
_journal_coeditor_code           GA3027
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m85
_journal_page_last               m87
_journal_paper_doi               10.1107/S0108270106049870
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C16 H18 N3 O2)] Cl O4'
_chemical_formula_moiety         'C16 H18 Cu N3 O2 , Cl O4'
_chemical_formula_sum            'C16 H18 Cl Cu N3 O6'
_chemical_formula_weight         447.32
_chemical_name_systematic
;
catena-Poly[[copper(II)-\m-2-[bis(2-pyridylmethyl)amino]butyrato-
\k^4^N,N',N'',O:\kO'] perchlorate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.6260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0597(11)
_cell_length_b                   9.4711(7)
_cell_length_c                   14.5223(12)
_cell_measurement_reflns_used    7474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.347
_cell_measurement_theta_min      2.386
_cell_volume                     1853.0(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18596
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.8075
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular rod'
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0566P)^2^+1.6027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                3844
_reflns_number_total             4627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3027.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015848
_cod_database_fobs_code          2015848