Tris(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')holmium(III)
Kusrini, Eny; Saleh, Muhammad Idiris; Kia, Reza; Fun, Hoong-Kun; Acta Crystallographica Section E 64 (2008) m1014–m1015; doi:10.1107/S1600536808020655

data_2218960
_publ_section_title
Tris(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')holmium(III)
_journal_coeditor_code           CV2423
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1014
_journal_page_last               m1015
_journal_paper_doi               10.1107/S1600536808020655
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ho (N O3)3 (C12 H8 N2)2]'
_chemical_formula_moiety         'C24 H16 Ho N7 O9'
_chemical_formula_sum            'C24 H16 Ho N7 O9'
_chemical_formula_weight         711.37
_chemical_name_systematic
;
Tris(nitrato-\k^2^O,O')bis(1,10-phenanthroline-\k^2^N,N')holmium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.4830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0049(2)
_cell_length_b                   17.7710(3)
_cell_length_c                   12.9332(2)
_cell_measurement_reflns_used    9346
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.11
_cell_measurement_theta_min      2.20
_cell_volume                     2487.10(7)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39049
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.251
_exptl_absorpt_correction_T_max  0.7265
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.307
_refine_diff_density_min         -1.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+4.9031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                6059
_reflns_number_total             7244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2423.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218960
_cod_database_fobs_code          2218960