Poly[diaquabis(μ~3~-2,2-dimethylpropanedioato)calcium(II)copper(II)]
Guo, Ming-Lin; Wang, Feng-Qin; Acta Crystallographica Section C 66 (2010) m184–m187; doi:10.1107/S0108270110020433

data_2017728
_publ_section_title
;
 Poly[diaquabis(\m~3~-2,2-dimethylpropanedioato)calcium(II)copper(II)]
;
_journal_coeditor_code           SQ3244
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m184
_journal_page_last               m187
_journal_paper_doi               10.1107/S0108270110020433
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ca Cu (C5 H6 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H16 Ca Cu O10'
_chemical_formula_sum            'C10 H16 Ca Cu O10'
_chemical_formula_weight         399.85
_chemical_name_common
;
Poly[diaquabis(\m~3~-2,2-dimethylmalonato)calcium(II)copper(II)]
;
_chemical_name_systematic
;
Poly[diaquabis(\m~3~-2,2-dimethylpropanedioato)calcium(II)copper(II)]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                79.95(3)
_cell_angle_beta                 72.14(3)
_cell_angle_gamma                71.40(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0113(18)
_cell_length_b                   9.6052(19)
_cell_length_c                   9.6248(19)
_cell_measurement_reflns_used    3569
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.908
_cell_measurement_theta_min      2.231
_cell_volume                     748.8(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 27.892
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2608
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.946
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0828P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                1622
_reflns_number_total             2608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3244.cif
_cod_data_source_block           I
_cod_database_code               2017728
_cod_database_fobs_code          2017728