<i>catena</i>-Poly[copper(II)-bis(μ-3-cyano-2-hydroxypropionato)-κ^3^<i>N</i>:<i>O</i>^1^,<i>O</i>^2^;κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>N</i>-copper(II)]
Wang, Ji-Dong; Han, Shu-Min; Acta Crystallographica Section E 66 (2010) m357–; doi:10.1107/S1600536810007129

data_2225565
_publ_section_title
;
 <i>catena</i>-Poly[copper(II)-bis(\m-3-cyano-2-hydroxypropionato)-\k^3^<i>N</i>:<i>O</i>^1^,<i>O</i>^2^;\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>N</i>-copper(II)]
;
_journal_coeditor_code           HY2278
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m357
_journal_paper_doi               10.1107/S1600536810007129
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C4 H4 N O3)2]'
_chemical_formula_moiety         'C8 H8 Cu N2 O6'
_chemical_formula_sum            'C8 H8 Cu N2 O6'
_chemical_formula_weight         291.71
_chemical_name_systematic
;
<i>catena</i>-Poly[copper(II)-bis(\m-3-cyano-2-hydroxypropionato)-
\k^3^<i>N</i>:<i>O</i>^1^,<i>O</i>^2^;\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>N</i>-
copper(II)]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.492(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3704(7)
_cell_length_b                   8.4382(10)
_cell_length_c                   10.0412(12)
_cell_measurement_reflns_used    2150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.20
_cell_volume                     522.59(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2803
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.266
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1031
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0477P)^2^+0.2506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                973
_reflns_number_total             1031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2278.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225565
_cod_database_fobs_code          2225565