The chiral helical structure of a copper(II) complex with a tridentate Schiff base ligand
Shi, Wen-Juan; Acta Crystallographica Section C 65 (2009) m284–m286; doi:10.1107/S010827010902575X

data_2017209
_publ_section_title
;
 The chiral helical structure of a copper(II) complex with a tridentate
 Schiff base ligand
;
_journal_coeditor_code           BM3081
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m284
_journal_page_last               m286
_journal_paper_doi               10.1107/S010827010902575X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C9 H9 N2 O2) (H2 O)] Cl O4'
_chemical_formula_moiety         'C9 H11 Cu N2 O3 +, Cl O4 -'
_chemical_formula_sum            'C9 H11 Cl Cu N2 O7'
_chemical_formula_weight         358.19
_chemical_name_systematic
;<i>catena</i>-poly[[[aquacopper(II)]-\m-3-(2-pyridylmethyleneamino)propanoato-
\k^4^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>']
 perchlorate]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9552(13)
_cell_length_b                   11.6740(19)
_cell_length_c                   14.050(2)
_cell_measurement_reflns_used    1230
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.26
_cell_volume                     1304.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5173
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.8318
_exptl_absorpt_correction_T_min  0.7757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0694P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                2092
_reflns_number_total             2457
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3081.cif
_cod_data_source_block           I
_cod_database_code               2017209
_cod_database_fobs_code          2017209