Crystal structure of bis(2,6-dihydroxymethyl)pyridine-κ3 N,O,O′)-bis(μ2-6-chloropyridin-2-olato-κ3 N,O:O)-bis(6-chloropyridin-2-olato-κO)-bis(nitrato-κ2 O,O′)digadolinium(III), C34H30Cl4Gd2N8O14
Youzhu, Yu; Yuhua, Guo; Liguo, Yang; Yongsheng, Niu; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 51–52; doi:10.1515/ncrs-2016-0137

data_8106429
_publ_section_title
;
 Crystal structure of bis(2,6-dihydroxymethyl)pyridine-\k3
 N,O,O&#x2032;)-bis(\m2-6-chloropyridin-2-olato-\k3
 N,O:O)-bis(6-chloropyridin-2-olato-\kO)-bis(nitrato-\k2
 O,O&#x2032;)digadolinium(III), C34H30Cl4Gd2N8O14
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              51
_journal_page_last               52
_journal_paper_doi               10.1515/ncrs-2016-0137
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C34 H30 Cl4 Gd2 N8 O14'
_chemical_formula_weight         1230.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 100.677(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9118(5)
_cell_length_b                   20.7857(11)
_cell_length_c                   11.7642(6)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.64
_cell_volume                     2141.4(2)
_computing_cell_refinement       'Bruker SAINT [6]'
_computing_data_collection       'Bruker APEX2 [5]'
_computing_data_reduction        'Bruker SAINT [6]'
_computing_molecular_graphics    'SHELXL-2013 [8]'
_computing_publication_material  'SHELXL-2013 [8]'
_computing_structure_refinement  'SHELXL-2013 [7]'
_computing_structure_solution    'SHELXS-2013 [7]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            61803
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_min         1.960
_exptl_absorpt_coefficient_mu    3.393
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.517
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0640P)^2^+0.7175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4713
_reflns_number_total             5322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0137_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106429
_shelx_estimated_absorpt_t_min   0.491
_shelx_estimated_absorpt_t_max   0.743