Disodium pamidronate
Vega, Daniel; Fernández, Daniel; Ellena, Javier A.; Acta Crystallographica Section C 58 (2002) m77–m80; doi:10.1107/S0108270101019655

data_2012514
_publ_section_title
;
 Disodium pamidronate
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m77
_journal_page_last               m80
_journal_paper_doi               10.1107/S0108270101019655
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '2 Na 1+, C3 H9 N1 O7 P2 2-, 5 H2 O'
_chemical_formula_moiety         '2 Na 1+, C3 H9 N1 O7 P2 2-, 5 H2 O'
_chemical_formula_sum            'C3 H19 N Na2 O12 P2'
_chemical_formula_weight         369.11
_chemical_name_common            'DISODIUM PAMIDRONATE'
_chemical_name_systematic
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Disodium 3-ammonium-1-hydroxypropylidene-1,1-bisphosphonate pentahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                113.700(5)
_cell_angle_beta                 93.164(4)
_cell_angle_gamma                91.957(5)
_cell_formula_units_Z            2
_cell_length_a                   5.9588(4)
_cell_length_b                   10.9010(10)
_cell_length_c                   11.2900(10)
_cell_measurement_reflns_used    10466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.018
_cell_volume                     669.22(10)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1991)'
_computing_publication_material
'PARST (Nardelli, 1995) and WinGX (Farrugia, 1999) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device
'95mm CCD camera on \k-goniostat diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .1
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12361
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .451
_exptl_absorpt_correction_T_max  .995
_exptl_absorpt_correction_T_min  .841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .04
_exptl_crystal_size_min          .01
_refine_diff_density_max         .259
_refine_diff_density_min         -.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_gt           .0416
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.3970P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1056
_reflns_number_gt                1750
_reflns_number_total             2342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1543.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (23 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012514
_cod_database_fobs_code          2012514