<i>catena</i>-Poly[[diaquacadmium(II)]-μ-(methyl morpholino dichloromethylenediphosphonato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>''-[tetraaquacadmium(II)]-μ-(methyl morpholino dichloromethylenediphosphonato)-κ^3^<i>O</i>:<i>O</i>'<i>,O</i>'']
Jokiniemi, Jonna; Vepsäläinen, Jouko; Ahlgrén, Markku; Acta Crystallographica Section E 65 (2009) m600–m601; doi:10.1107/S160053680901527X

data_2221648
_publ_section_title
;<i>catena</i>-Poly[[diaquacadmium(II)]-\m-(methyl morpholino
 dichloromethylenediphosphonato)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>''-[tetraaquacadmium(II)]-\m-(methyl
 morpholino
 dichloromethylenediphosphonato)-\k^3^<i>O</i>:<i>O</i>'<i>,O</i>'']
;
_journal_coeditor_code           ER2063
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m600
_journal_page_last               m601
_journal_paper_doi               10.1107/S160053680901527X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C6 H11 Cl2 N O6 P2) (H2 O)3]'
_chemical_formula_moiety         'C6 H17 Cd Cl2 N O9 P2'
_chemical_formula_sum            'C6 H17 Cd Cl2 N O9 P2'
_chemical_formula_weight         492.45
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquacadmium(II)]-\m-(methyl morpholino
dichloromethylenediphosphonato)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>''-
[tetraaquacadmium(II)]-\m-(methyl morpholino
dichloromethylenediphosphonato)-\k^3^<i>O</i>:<i>O</i>',<i>O</i>'']
;
_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                 116.002(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.2488(8)
_cell_length_b                   7.6578(3)
_cell_length_c                   17.5445(7)
_cell_measurement_reflns_used    21828
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.80
_cell_volume                     3169.6(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       multi-scan
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21828
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         2.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.117
_refine_ls_extinction_coef       0.00053(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0271
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                3370
_reflns_number_total             4053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2063.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221648
_cod_database_fobs_code          2221648