Poly[[aqua-μ~3~-2,2-dimethylmalonato-copper(II)] monohydrate] and poly[aqua-μ~3~-2,2-dimethylmalonato-copper(II)]
Guo, Ming-Lin; Wang, Feng-Qin; Acta Crystallographica Section C 66 (2010) m379–m383; doi:10.1107/S010827011004761X

data_2017898
_publ_section_title
;
 Poly[[aqua-\m~3~-2,2-dimethylmalonato-copper(II)] monohydrate] and
 poly[aqua-\m~3~-2,2-dimethylmalonato-copper(II)]
;
_journal_coeditor_code           SK3385
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m379
_journal_page_last               m383
_journal_paper_doi               10.1107/S010827011004761X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C5 H3 O4) (H2 O)]'
_chemical_formula_moiety         'C5 H8 Cu O5'
_chemical_formula_sum            'C5 H8 Cu O5'
_chemical_formula_weight         211.65
_chemical_name_systematic
;
poly[aqua-\m~3~-2,2-dimethylmalonato-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7697(18)
_cell_length_b                   8.5492(17)
_cell_length_c                   9.3313(19)
_cell_measurement_reflns_used    1386
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.777
_cell_measurement_theta_min      2.382
_cell_volume                     674.4(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 27.782
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4871
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0390P)^2^+0.4683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                1083
_reflns_number_total             1183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3385.cif
_cod_data_source_block           II
_cod_original_cell_volume        674.4(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017898
_cod_database_fobs_code          2017898