Anion-controlled assembly of a series of heterometallic 3d–4f compounds with 0D cluster, 1D chain, 2D network and 3D frameworks
Zhang, Han; Yan, Zhi-Hao; Luo, Yun; Zheng, Xiu-Ying; Kong, Xiang-Jian; Long, La-Sheng; Zheng, Lan-Sun; CrystEngComm 18 (2016) 4142–; doi:10.1039/C5CE02503F

data_7224077
_publ_section_title
;
 Anion-controlled assembly of a series of heterometallic 3d--4f compounds
 with 0D cluster, 1D chain, 2D network and 3D frameworks
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4142
_journal_paper_doi               10.1039/C5CE02503F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C28 H52 N6 Nd2 Ni2 O30, 8(H2 O)'
_chemical_formula_sum            'C28 H68 N6 Nd2 Ni2 O38'
_chemical_formula_weight         1502.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2015-12-14 deposited with the CCDC.
2016-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                85.62(3)
_cell_angle_beta                 80.05(3)
_cell_angle_gamma                68.91(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2011(18)
_cell_length_b                   12.234(2)
_cell_length_c                   12.510(3)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.75
_cell_measurement_theta_min      6.56
_cell_volume                     1294.0(5)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11125
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.802
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_correction_T_min  0.4869
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+1.4636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                4785
_reflns_number_total             5071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02503f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224073--7224079.cif.'
_cod_original_cell_volume        1294.0(4)
_cod_database_code               7224077
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H,HA), O3W(HB,HC), O4W(HD,HE), O2W(HF,HG)
2.b Rotating group:
 O5(H5A,H5B), O6(H6A,H6B), O10(H10A,H10B), O13(H13A,H13B)
2.c Ternary CH refined with riding coordinates:
 C2(H2), C1(H1)
2.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13C,H13D), C7(H7A,H7B), C3(H3A,H3B), C4(H4A,H4B), C11(H11A,
 H11B), C6(H6C,H6D), C5(H5C,H5D)
;