A Nd-containing coordination ploymer: syntheses, crystal structure and application as a nucleating agent for isotactic polypropylene
Qian, Wei; Wang, Jiaqi; Liu, Shudong; Guo, Shaohui; Lu, Yongjun; Lin, Hui; Zheng, De; RSC Adv. 5 (2015) 103123–; doi:10.1039/C5RA20348A

data_7223394
_publ_section_title
;
 A Nd-containing coordination ploymer: syntheses, crystal structure and
 application as a nucleating agent for isotactic polypropylene
;
_journal_issue                   125
_journal_name_full               'RSC Adv.'
_journal_page_first              103123
_journal_paper_doi               10.1039/C5RA20348A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C18 H12 N Nd O9, 2(H2 O)'
_chemical_formula_sum            'C18 H16 N Nd O11'
_chemical_formula_weight         566.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-17 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.558(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6950(4)
_cell_length_b                   7.1251(2)
_cell_length_c                   19.3703(4)
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2000
_cell_measurement_theta_min      3.0550
_cell_volume                     1922.68(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8419
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.6359
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 
CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using 
spherical harmonics,implemented in 
SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3475
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+1.7103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                3119
_reflns_number_total             3475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra20348a2.cif
_cod_data_source_block           1501
_cod_database_code               7223394