Crystal structure of diaqua-bis(μ2-6-chloropyridin-2-olato-κ3 N,O:O)-tetrakis(chloropyridin-2-olato-κ1 O)-bis(penanthroline-κ2 N,N′)diterbium(III), C54H38Cl6Tb2N10O8
Youzhu, Yu; Nana, Liu; Weiyun, Shi; Yuhua, Guo; Dongxu, Wu; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 221–222; doi:10.1515/ncrs-2018-0258

data_8105596
_publ_section_title
;
 Crystal structure of diaqua-bis(\m2-6-chloropyridin-2-olato-\k3
 N,O:O)-tetrakis(chloropyridin-2-olato-\k1 O)-bis(penanthroline-\k2
 N,N&#x2032;)diterbium(III), C54H38Cl6Tb2N10O8
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              221
_journal_page_last               222
_journal_paper_doi               10.1515/ncrs-2018-0258
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C54 H38 Cl6 N10 O8 Tb2'
_chemical_formula_weight         1485.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                115.371(3)
_cell_angle_beta                 103.452(3)
_cell_angle_gamma                107.883(3)
_cell_formula_units_Z            1
_cell_length_a                   12.0062(8)
_cell_length_b                   12.0072(8)
_cell_length_c                   12.2324(8)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.88
_cell_volume                     1373.64(18)
_computing_cell_refinement       'Bruker SAINT [12]'
_computing_data_collection       'Bruker APEX2 [11]'
_computing_data_reduction        'Bruker SAINT [12]'
_computing_molecular_graphics    'SHELXL-2013 [14]'
_computing_publication_material  'SHELXL-2013 [14]'
_computing_structure_refinement  'SHELXL-2013 [13]'
_computing_structure_solution    'SHELXS-2013 [13]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15817
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.444
_diffrn_reflns_theta_min         1.968
_exptl_absorpt_coefficient_mu    2.910
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.850
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.284
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6820
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0726P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6354
_reflns_number_total             6820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0258_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1373.64(16)
_cod_database_code               8105596
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.594