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_2017897
_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)] , H2 O'
_chemical_formula_moiety         'C5 H8 Cu O5, H2 O'
_chemical_formula_sum            'C5 H10 Cu O6'
_chemical_formula_weight         229.67
_chemical_name_systematic
;
Poly[[aqua-\m~3~-2,2-dimethylmalonato-copper(II)] monohydrate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0202(14)
_cell_length_b                   5.6645(11)
_cell_length_c                   9.938(2)
_cell_measurement_reflns_used    3084
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.162
_cell_measurement_theta_min      3.021
_cell_volume                     379.77(14)
_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 28.162
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3098
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.676
_refine_ls_abs_structure_details 'Flack (1983), with 506 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1467
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0830P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                1177
_reflns_number_total             1467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3385.cif
_cod_data_source_block           I
_cod_original_cell_volume        379.76(13)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2017897
_cod_database_fobs_code          2017897