Crystal structure of 1,2-ethylenediamine-dizinc diphosphate(III), Zn~2~(C~2~H~8~N~2~)(HPO~3~)~2~
S. Natarajan; Yu. Prots; R. Niewa; R. Kniep; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 455–456; doi:

data_8101824
_publ_section_title
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Crystal structure of 1,2-ethylenediamine-dizinc diphosphate(III), 
Zn~2~(C~2~H~8~N~2~)(HPO~3~)~2~
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              455
_journal_page_last               456
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C8 H40 N8 O24 P8 Zn8'
_chemical_formula_weight         1403.20
_chemical_name_systematic        ' 1,2-ethylenediaminedizinc diphosphonate '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2005-07-09
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.76(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8357(8)
_cell_length_b                   8.2543(8)
_cell_length_c                   14.7908(15)
_cell_measurement_temperature    293(2)
_cell_volume                     951.81(17)
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measurement_details
;
scan:
    Number of images: 400
               Slice: 30.0000 - 270.0000
         Image width: 0.6000
            Exp time: 70.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 41.9000
              2theta: -15.0000
scan:
    Number of images: 100
               Slice: -30.0000 - 30.0000
         Image width: 0.6000
            Exp time: 70.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 155.0000
                 XTD: 41.9000
              2theta: -15.0000
;
_diffrn_measurement_device       'Rigaku AFC-7'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7741
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        29.85
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         2.83
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    5.381
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platelet shape'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.572
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.191
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+1.0415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                1511
_reflns_number_total             2204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1591.cff
_cod_data_source_block           SN_171a
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      P121/a1
_cod_database_code               8101824