Probing the magnetic and magnetothermal properties of M(ii)-Ln(iii) complexes (where M(ii) = Ni or Zn; Ln(iii) = La or Pr or Gd).
Ahmed, Naushad; Das, Chinmoy; Vaidya, Shefali; Srivastava, Anant Kumar; Langley, Stuart K.; Murray, Keith S.; Shanmugam, Maheswaran; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17375–17384; doi:10.1039/c4dt02360a

data_7032670
_publ_section_title
;
 Probing the magnetic and magnetothermal properties of M(ii)-Ln(iii)
 complexes (where M(ii) = Ni or Zn; Ln(iii) = La or Pr or Gd).
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17375
_journal_page_last               17384
_journal_paper_doi               10.1039/c4dt02360a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C31.25 H33.5 N5 Ni O16.5 Pr'
_chemical_formula_weight         942.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.303(2)
_cell_length_b                   27.142(5)
_cell_length_c                   12.804(3)
_cell_measurement_reflns_used    6973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.77
_cell_volume                     3885.4(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            38661
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_correction_T_min  0.7997
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9689
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0623P)^2^+19.9066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                7861
_reflns_number_total             9689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02360a2.cif
_cod_data_source_block           prni-152
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032669--7032673.cif.
;
_cod_original_cell_volume        3885.6(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C31.25 H33.50 N5 Ni O16.50 Pr'
_cod_database_code               7032670