A new polymorph of poly[tetraaquadi-μ~3~-malonato-dicadmium(II)]
Xu-Cheng Fu; Ming-Tian Li; Chenggang Wang; Xiao-Yan Wang; Xiao-Tao Deng; Acta Crystallographica Section E 62 (2006) m959–m961; doi:10.1107/S160053680601155X

data_2208998
_publ_section_title
;
 A new polymorph of poly[tetraaquadi-\m~3~-malonato-dicadmium(II)]
;
_journal_coeditor_code           SJ2033
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m959
_journal_page_last               m961
_journal_paper_doi               10.1107/S160053680601155X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd2 (C3 H2 O4)2 (H2 O)4]'
_chemical_formula_moiety         'C3 H6 Cd O6'
_chemical_formula_sum            'C3 H6 Cd O6'
_chemical_formula_weight         250.48
_chemical_name_common            '[Cd~2~(mal)~2~(H2O)~4~(u-mal)]'
_chemical_name_systematic
;
poly[tetraaquadi-\m~3~-malonatodicadmium(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                 116.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.680(3)
_cell_length_b                   7.2790(15)
_cell_length_c                   13.198(3)
_cell_measurement_reflns_used    3478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.80
_cell_volume                     1267.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3478
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Bruker 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.752
_refine_diff_density_min         -2.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1377
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.054P)^2^+1.7017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                1353
_reflns_number_total             1377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1267.3(4)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               2208998
_cod_database_fobs_code          2208998