A novel helical copper complex: <i>catena</i>-poly[[[aquacopper(II)]-μ-<i>N</i>-(3-carboxy-2-oxidobenzylidene-κ<i>O</i>^2^)glycinato-κ^3^<i>N</i>,<i>O</i>':<i>O</i>'] monohydrate]
Cai, Jin-Hua; Wu, Zhi-Hong; Huang, Ying-Heng; Yin, Xu-Ju; Jiang, Yi-Min; Acta Crystallographica Section C 63 (2007) m267–m269; doi:10.1107/S0108270107019312

data_2015970
_publ_section_title
;A novel helical copper complex:
 <i>catena</i>-poly[[[aquacopper(II)]-\m-<i>N</i>-(3-carboxy-2-oxidobenzylidene-\k<i>O</i>^2^)glycinato-\k^3^<i>N</i>,<i>O</i>':<i>O</i>']
 monohydrate]
;
_journal_coeditor_code           AV3081
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m267
_journal_page_last               m269
_journal_paper_doi               10.1107/S0108270107019312
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C10 H7 N O5) (H2 O1)] , H2 O'
_chemical_formula_moiety         'C10 H9 Cu N O6 , H2 O'
_chemical_formula_sum            'C10 H11 Cu N O7'
_chemical_formula_weight         320.75
_chemical_name_systematic
;
<i>catena</i>-poly[[[aquacopper(II)]-\m-<i>N</i>-(3-carboxy-2-
oxidobenzylidene-\kO^2^)glycinato-\k^3^N,O':O'] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.645(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.314(2)
_cell_length_b                   6.968(2)
_cell_length_c                   19.460(2)
_cell_measurement_reflns_used    947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.889
_cell_measurement_theta_min      3.105
_cell_volume                     1127.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, Year?)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5984
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1981
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0775P)^2^+2.7627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                2057
_reflns_number_total             2414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3081.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               2015970
_cod_database_fobs_code          2015970