Bis(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^<i>,O</i>^1'^)(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')gadolinium(III)
Zheng, Junjia; Jin, Hongxiao; Ge, Hongliang; Acta Crystallographica Section E 66 (2010) m1614–; doi:10.1107/S1600536810047124

data_2228511
_publ_section_title
;
 Bis(2,6-dihydroxybenzoato-\k^2^<i>O</i>^1^<i>,O</i>^1'^)(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')gadolinium(III)
;
_journal_coeditor_code           PK2280
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1614
_journal_paper_doi               10.1107/S1600536810047124
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Gd (C7 H5 O3)2 (N O3) (C12 H8 N2)2]'
_chemical_formula_moiety         'C38 H26 Gd N5 O11'
_chemical_formula_sum            'C38 H26 Gd N5 O11'
_chemical_formula_weight         885.89
_chemical_name_systematic
;
Bis(2,6-dihydroxybenzoato-\k^2^<i>O</i>^1^<i>,O</i>^1'^)(nitrato-
\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')gadolinium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.4450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1623(2)
_cell_length_b                   26.7666(4)
_cell_length_c                   14.2979(4)
_cell_measurement_reflns_used    11955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.85
_cell_volume                     3391.61(13)
_computing_cell_refinement
;
<i>CrysAlis PRO CCD</i> (Oxford Diffraction, 2006)
;
_computing_data_collection
;
<i>CrysAlis PRO CCD</i> (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
<i>CrysAlis PRO RED</i> (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Berndt, 1999)
;
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18394
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5979
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                4815
_reflns_number_total             5979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2280.cif
_cod_data_source_block           I
_cod_original_cell_volume        3391.60(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228511
_cod_database_fobs_code          2228511