Crystal structure of bis[(1,10-phenanthroline-N,N')-(2-bromobenzoato) bis(μ-2-bromobenzoato)holmium(III)], [Ho(C~12~H~8~N~2~)(BrC~7~H~4~O~2~) ~3~]~2~
B.-S. Zhang; X.-C. Zhu; Y.-Y. Yu; L. Chen; Z.-B. Chen; Y.-M. Hu; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 211–212; doi:

data_8101751
_publ_section_title
;
Crystal structure of bis[(1,10-phenanthroline-N,N')-(2-bromobenzoato)
bis(\m-2-bromobenzoato)holmium(III)], [Ho(C~12~H~8~N~2~)(BrC~7~H~4~O~2~)
~3~]~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              211
_journal_page_last               212
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C66 H40 Br6 Ho2 N4 O12'
_chemical_formula_weight         1890.34
_chemical_name_systematic
; 
bis[(2-bromobenzoato)(1,10-phenanthroline-N,N')bis(\m-2-bromobenzoato)
holmium(III)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.73(3)
_cell_angle_beta                 105.02(3)
_cell_angle_gamma                104.02(3)
_cell_formula_units_Z            1
_cell_length_a                   11.368(2)
_cell_length_b                   12.212(2)
_cell_length_c                   13.944(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1624.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD II'
_diffrn_measurement_method       phi/omega
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25743
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    6.170
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar-like
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.102
_refine_diff_density_max         2.383
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8231
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1022P)^2^+3.4783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                6589
_reflns_number_total             8231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1492.cff
_cod_data_source_block           tref
_cod_original_cell_volume        1624.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101751