<i>catena</i>-Poly[[[(pyridine-<i>{κ</i>N})copper(II)]-μ-<i>N</i>-(3-carboxysalicylidene)glycinato-<i>{κ</i>}^4^<i>N</i>,<i>O</i>,<i>O</i>':<i>O</i>'] monohydrate]
Cai, Jin-Hua; Huang, Ying-Heng; Jiang, Yi-Min; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m2823–m2825; doi:10.1107/S1600536806040402

data_2211016
_publ_section_title
;<i>catena</i>-Poly[[[(pyridine-<i>{\k</i>N})copper(II)]-\m-<i>N</i>-(3-carboxysalicylidene)glycinato-<i>{\k</i>}^4^<i>N</i>,<i>O</i>,<i>O</i>':<i>O</i>']
 monohydrate]
;
_journal_coeditor_code           HB2157
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2823
_journal_page_last               m2825
_journal_paper_doi               10.1107/S1600536806040402
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C5 H5 N) (C10 H7 N O5)], H2 O'
_chemical_formula_moiety         'C15 H12 Cu N2 O5, H2 O'
_chemical_formula_sum            'C15 H14 Cu N2 O6'
_chemical_formula_weight         381.82
_chemical_name_systematic
;
<i>catena</i>-Poly[[(pyridine-<i>\k</i><i>N</i>)copper(II)]-\m-<i>N</i>-3-
carboxysalicylideneglycinato-
<i>\k</i>^4^<i>N</i>,<i>O</i>,<i>O</i>':<i>O</i>') hydrate]
;
_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                 104.819(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6690(10)
_cell_length_b                   7.3400(10)
_cell_length_c                   19.851(2)
_cell_measurement_reflns_used    710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      3.3
_cell_volume                     1502.8(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_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 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7250
_diffrn_reflns_theta_full        27.2
_diffrn_reflns_theta_max         27.2
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.90
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.90
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.041
_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^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                2355
_reflns_number_total             3298
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2157.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 21/n'
_cod_database_code               2211016
_cod_database_fobs_code          2211016