<i>catena</i>-Poly[[[aquachloridocopper(II)]-μ-<i>N</i>-(6-amino-3-methyl-5-nitroso-4-oxo-3,4-dihydropyrimidin-2-yl)glycinato] monohydrate] redetermined at 120K: a highly polarized ligand within coordination polymer chains linked by hydrogen bonds
Cobo, Justo; López, Rafael; Arranz, Paloma; Glidewell, Christopher; Acta Crystallographica Section C 65 (2009) m231–m234; doi:10.1107/S0108270109018149

data_2017149
_publ_section_title
;<i>catena</i>-Poly[[[aquachloridocopper(II)]-\m-<i>N</i>-(6-amino-3-methyl-5-nitroso-4-oxo-3,4-dihydropyrimidin-2-yl)glycinato]
 monohydrate] redetermined at 120K: a highly polarized ligand within
 coordination polymer chains linked by hydrogen bonds
;
_journal_coeditor_code           SK3322
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m231
_journal_page_last               m234
_journal_paper_doi               10.1107/S0108270109018149
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C7 H8 N5 O4) Cl (H2 O)]2, 2H2 O'
_chemical_formula_moiety         'C14 H20 Cl2 Cu2 N10 O10, 2(H2 O)'
_chemical_formula_sum            'C14 H24 Cl2 Cu2 N10 O12'
_chemical_formula_weight         722.42
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aquachloridocopper(II)]-\m-<i>N</i>-(6-amino-3-methyl-
5-nitroso-4-oxo-3,4-dihydropyrimidin-2-yl)glycinato] monohydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.357(5)
_cell_angle_beta                 105.037(5)
_cell_angle_gamma                102.028(6)
_cell_formula_units_Z            1
_cell_length_a                   6.9807(5)
_cell_length_b                   9.1462(6)
_cell_length_c                   11.2512(6)
_cell_measurement_reflns_used    2889
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.02
_cell_volume                     629.54(8)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3745
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.662
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.3670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                2569
_reflns_number_total             2889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3322.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C7 H12 Cl Cu N5 O6'
_cod_original_formula_weight         361.21
_cod_original_formula_moiety         'C7 H10 Cl Cu N5 O5, H2 O'
_cod_original_formula_iupac          '[Cu (C7 H8 N5 O4) Cl (H2 O)], H2 O'
_cod_original_formula_units_Z            2
_cod_database_code               2017149
_cod_database_fobs_code          2017149