Isomorphous rare-earth bis[bis(2,6-diisopropylphenyl)phosphate] complexes and their self-assembly into two-dimensional frameworks by intramolecular hydrogen bonds.
Minyaev, Mikhail E.; Nifant'ev, Ilya E.; Tavtorkin, Alexander N.; Korchagina, Sof'ya A.; Zeynalova, Shadana Sh; Ananyev, Ivan V.; Churakov, Andrei V.; Acta crystallographica. Section C, Structural chemistry 73 (2017) 820–827; doi:10.1107/S2053229617012979

data_2311915
_publ_section_title
;
 Isomorphous rare-earth bis[bis(2,6-diisopropylphenyl)phosphate] complexes
 and their self-assembly into two-dimensional frameworks by intramolecular
 hydrogen bonds.
;
_journal_coeditor_code           UK3140
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              820
_journal_page_last               827
_journal_paper_doi               10.1107/S2053229617012979
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Nd (C24 H34 O4 P1) Cl (C H4 O)4], 2C H4 O'
_chemical_formula_moiety         'C52 H84 Cl Nd O12 P2, 2(C H4 O)'
_chemical_formula_sum            'C54 H92 Cl Nd O14 P2'
_chemical_formula_weight         1206.90
_chemical_name_systematic
'Bis[bis(2,6-diisopropylphenyl)phosphato-\k<i>O</i>]chloridotetrakis(methanol-\k<i>O</i>)neodymium methanol disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 105.1103(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9491(5)
_cell_length_b                   12.3954(4)
_cell_length_c                   30.5023(9)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.453
_cell_measurement_theta_min      2.275
_cell_volume                     6186.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0277
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            30228
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_min         2.061
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         9305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0423P)^2^+9.9452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                8151
_reflns_number_total             9305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3140sup1.cif
_cod_data_source_block           mol-1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311915
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.790
_shelx_hkl_checksum              95001
_shelx_res_checksum              25235
_shelxl_version_number           2.014