The <i>cyclo</i>-tetraphosphate Cd~2~P~4~O~12~, a member of the isotypic series <i>M</i>~2~P~4~O~12~ (<i>M</i> = Mg, Mn, Fe, Co, Ni, Cu)
Weil, Matthias; Acta Crystallographica Section E 66 (2010) i75–; doi:10.1107/S1600536810040195

data_2227817
_publ_section_title
;
 The <i>cyclo</i>-tetraphosphate Cd~2~P~4~O~12~, a member of the
 isotypic series <i>M</i>~2~P~4~O~12~ (<i>M</i> = Mg, Mn, Fe, Co, Ni,
 Cu)
;
_journal_coeditor_code           MG2104
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i75
_journal_paper_doi               10.1107/S1600536810040195
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Cd2 P4 O 12'
_chemical_formula_structural     'Cd2 (P4 O 12)'
_chemical_formula_sum            'Cd2 O12 P4'
_chemical_formula_weight         540.68
_chemical_name_systematic
;
dicadmium <i>cyclo</i>-tetraphosphate
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.4020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3342(2)
_cell_length_b                   8.6373(2)
_cell_length_c                   10.4037(2)
_cell_measurement_reflns_used    9733
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      40.090
_cell_measurement_theta_min      3.026
_cell_volume                     965.59(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11480
_diffrn_reflns_theta_full        40.10
_diffrn_reflns_theta_max         40.10
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.133
_exptl_absorpt_correction_T_max  0.5779
_exptl_absorpt_correction_T_min  0.2595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.076
_refine_diff_density_min         -1.043
_refine_ls_extinction_coef       0.0306(6)
_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   1.233
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0182P)^2^+0.8730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                2936
_reflns_number_total             3001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227817
_cod_database_fobs_code          2227817