Bis(2,2'-bipyridyl-<i>N</i>,<i>N</i>')tris(nitrato-<i>O</i>,<i>O</i>')neodymium
Bower, John F.; Cotton, Simon A.; Fawcett, John; Russell, David R.; Acta Crystallographica Section C 56 (2000) e8–e9; doi:10.1107/S0108270199016157

data_2010579
_publ_section_title
Bis(2,2'-bipyridyl-<i>N</i>,<i>N</i>')tris(nitrato-<i>O</i>,<i>O</i>')neodymium
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e8
_journal_page_last               e9
_journal_paper_doi               10.1107/S0108270199016157
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Nd (N1 O3)3 (C10 H8 N2)2]'
_chemical_formula_moiety         'C20 H16 N7 Nd O9'
_chemical_formula_sum            'C20 H16 N7 Nd O9'
_chemical_formula_weight         642.64
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.935(3)
_cell_length_b                   9.0806(7)
_cell_length_c                   14.987(3)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      5.38
_cell_volume                     2304.7(6)
_computing_cell_refinement       'XSCANS (Fait, 1991)'
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'XSCANS (Fait, 1991)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full .934
_diffrn_measured_fraction_theta_max .934
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .0188
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3149
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.32
_exptl_absorpt_correction_T_max  .667
_exptl_absorpt_correction_T_min  .506
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .19
_refine_diff_density_max         1.66
_refine_diff_density_min         -2.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.230
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .010
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0268P)^2^+3.6161P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .129
_reflns_number_gt                1867
_reflns_number_total             2499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0157.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2304.8(6)
_cod_database_code               2010579
_cod_database_fobs_code          2010579