Triaquabis(nitrato-<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-κ^3^<i>N</i>)gadolinium(III) nitrate
Leverd, Pascal C.; Charbonnel, Marie-Christine; Dognon, Jean-Pierre; Lance, Monique; Nierlich, Martine; Acta Crystallographica Section C 55 (1999) 368–370; doi:10.1107/S0108270198013316

data_2008270
_publ_contact_author
;
                    Pascal C. Leverd
                    CE Saclay, SCM (CNRS URA 331)
                    Batiment 125
                    91191 Gif-sur-Yvette
                    France
;
_publ_section_title
;Triaquabis(nitrato-<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-\k^3^<i>N</i>)gadolinium(III)
 nitrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              368
_journal_page_last               370
_journal_paper_doi               10.1107/S0108270198013316
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          ' [Gd (C5 H4 N)3 (N O3)2 (H2 O)3] N O3'
_chemical_formula_sum            'C15 H17 Gd N6 O12'
_chemical_formula_weight         630.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.746(2)
_cell_angle_beta                 69.678(3)
_cell_angle_gamma                75.414(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8005(3)
_cell_length_b                   11.1000(5)
_cell_length_c                   11.6280(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.88
_cell_volume                     1026.53(8)
_computing_cell_refinement       DENZO
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Nonius CCD'
_diffrn_measurement_method       'area detector'
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8435
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.303
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.949
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.963
_refine_ls_goodness_of_fit_obs   0.972
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      0.972
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^)+(0.0237P)^2^+3.2317P]
where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.070
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          3962
_reflns_number_total             4326
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1321.cif
_cod_data_source_block           global
_cod_depositor_comments
;
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_original_cell_volume        1026.53(7)
_cod_database_code               2008270