Crystal structure of anhydrous poly[bis(μ~2~-sarcosinato-κ^3^<i>O</i>,<i>N</i>:<i>O</i>')copper(II)]
Butcher, Ray J.; Brewer, Greg; Zemba, Matthew; Acta Crystallographica Section E 70 (2014) 207–209; doi:10.1107/S1600536814020418

data_2239981
_publ_section_title
;
 Crystal structure of anhydrous
 poly[bis(\m~2~-sarcosinato-\k^3^<i>O</i>,<i>N</i>:<i>O</i>')copper(II)]
;
_journal_coeditor_code           WM5056
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              207
_journal_page_last               209
_journal_paper_doi               10.1107/S1600536814020418
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C3 H6 N O2)2]'
_chemical_formula_moiety         'C6 H12 Cu N2 O4'
_chemical_formula_sum            'C6 H12 Cu N2 O4'
_chemical_formula_weight         239.72
_chemical_name_systematic
;
Poly[bis(\m~2~-sarcosinato-\k^3^<i>O</i>,<i>N</i>:<i>O</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                 90.039(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9031(3)
_cell_length_b                   5.9461(2)
_cell_length_c                   8.9907(3)
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      34.9496
_cell_measurement_theta_min      3.4194
_cell_volume                     422.50(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5479
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         35.03
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.361
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0285P)^2^+0.0835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                1542
_reflns_number_total             1768
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5056sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239981
_cod_database_fobs_code          2239981