Crystal structure of diaqua-(acetato-κ3 O,O′:O′′)-(μ3-4,6-di(1H-imidazol-1-yl)isophthalato-κ4 O:O′:O′′,O′′′)lanthanum(III), C16H15LaN4O8
Liu, Xue-Guo; Yan, Wei-Hong; Xing, Xiao-Jing; Fan, Hui-Tao; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 631–632; doi:10.1515/ncrs-2017-0393

data_8106239
_publ_section_title
;
 Crystal structure of diaqua-(acetato-\k3
 O,O&#x2032;:O&#x2032;&#x2032;)-(\m3-4,6-di(1H-imidazol-1-yl)isophthalato-\k4
 O:O&#x2032;:O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)lanthanum(III),
 C16H15LaN4O8
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              631
_journal_page_last               632
_journal_paper_doi               10.1515/ncrs-2017-0393
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C16 H15 La N4 O8'
_chemical_formula_weight         530.23
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 108.834(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2370(6)
_cell_length_b                   15.4658(5)
_cell_length_c                   9.5723(4)
_cell_measurement_reflns_used    5522
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5620
_cell_measurement_theta_min      4.0940
_cell_volume                     1854.73(14)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9838
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.435
_exptl_absorpt_coefficient_mu    2.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2896
_reflns_number_total             3247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0393_suppl.cif
_cod_data_source_block           g
_cod_original_cell_volume        1854.72(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106239
_shelx_estimated_absorpt_t_min   0.650
_shelx_estimated_absorpt_t_max   0.704
_shelx_res_checksum              35507
_shelx_hkl_checksum              69045