Crystal structure of bis(μ2-3,5-dichloro-2-oxidobenzoato-κ4 O,O′:O′,O′′)-hexakis(μ2-pivalato-κ2 O:O′)-bis(pivalato-κ2 O,O′)-tetrakis(1,10-phenanthroline-κ2 N,N′)tetragadolinium(III), C102H108Cl4Gd4N8O22
Yuhua, Guo; Junwei, Zhang; Hao, Liang; Yating, Fang; Najie, Zhuang; Youzhu, Yu; Zeitschrift für Kristallographie - New Crystal Structures 234 (2018) 97–99; doi:10.1515/ncrs-2018-0204

data_8105554
_publ_section_title
;
 Crystal structure of bis(\m2-3,5-dichloro-2-oxidobenzoato-\k4
 O,O&#x2032;:O&#x2032;,O&#x2032;&#x2032;)-hexakis(\m2-pivalato-\k2
 O:O&#x2032;)-bis(pivalato-\k2
 O,O&#x2032;)-tetrakis(1,10-phenanthroline-\k2
 N,N&#x2032;)tetragadolinium(III), C102H108Cl4Gd4N8O22
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              97
_journal_page_last               99
_journal_paper_doi               10.1515/ncrs-2018-0204
_journal_volume                  234
_journal_year                    2018
_chemical_formula_sum            'C102 H108 Cl4 Gd4 N8 O22'
_chemical_formula_weight         2568.76
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                76.6197(17)
_cell_angle_beta                 86.9059(18)
_cell_angle_gamma                71.4460(18)
_cell_formula_units_Z            1
_cell_length_a                   11.4271(18)
_cell_length_b                   12.779(2)
_cell_length_c                   20.102(3)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      3.61
_cell_volume                     2706.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            78962
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.245
_diffrn_reflns_theta_min         2.386
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.145
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         13226
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0740P)^2^+3.7158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10890
_reflns_number_total             13226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0204_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        2706.7(8)
_cod_database_code               8105554
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.626