Poly[tetraaquadi-μ~3~-malonato-calcium(II)zinc(II)]
Xu-Cheng Fu; Ming-Tian Li; Xiao-Yan Wang; Cheng-Gang Wang; Xiao-Tao Deng; Acta Crystallographica Section C 62 (2006) m258–m260; doi:10.1107/S0108270106014582

data_2015341
_publ_section_title
;
 Poly[tetraaquadi-\m~3~-malonato-calcium(II)zinc(II)]
;
_journal_coeditor_code           AV3015
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m258
_journal_page_last               m260
_journal_paper_doi               10.1107/S0108270106014582
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ca Zn (C3 H2 O4)2 (H2 O)4]'
_chemical_formula_moiety         'C6 H12 Ca O12 Zn'
_chemical_formula_sum            'C6 H12 Ca O12 Zn'
_chemical_formula_weight         381.61
_chemical_name_common            '[CaZn(C~3~H~2~O~4~)~2~(H~2~O)~4~]'
_chemical_name_systematic
;
Poly[tetraaquadi-\m~3~-malonato-calcium(II)zinc(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.788(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9736(17)
_cell_length_b                   7.5445(9)
_cell_length_c                   13.1729(15)
_cell_measurement_reflns_used    2498
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.92
_cell_volume                     1205.2(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'SHELXS97 (Sheldrick, 1997) or SHELXTL (Bruker, 1997)??'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3428
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.6318
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1368
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0338P)^2^+0.8399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                1302
_reflns_number_total             1368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015341