Investigation of easy-plane magnetic anisotropy in P-ligand square-pyramidal CoII single ion magnets
Konar, Sanjit; Mondal, Amit Kumar; Jover, Jesús; Ruiz, Eliseo; Chem. Commun.  (2017) –; doi:10.1039/C7CC02584J

data_7119977
_publ_section_title
;
 Investigation of easy-plane magnetic anisotropy in P-ligand
 square-pyramidal CoII single ion magnets
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02584J
_journal_year                    2017
_chemical_formula_moiety         'C37 H25 N5'
_chemical_formula_sum            'C37 H25 N5'
_chemical_formula_weight         539.62
_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'
_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
_audit_block_doi                 10.5517/ccdc.csd.cc1mg8jw
_audit_creation_date             2016-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2016-09-24 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.981(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.981(2)
_cell_length_b                   9.6424(17)
_cell_length_c                   20.807(4)
_cell_measurement_reflns_used    21682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.06
_cell_volume                     2804.6(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21045
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         3.213
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.216
_exptl_transmission_factor_max   0.984
_exptl_transmission_factor_min   0.979
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0966P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4317
_reflns_number_total             6369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc02584j2.cif
_cod_data_source_block           a
_cod_original_cell_volume        2804.5(9)
_cod_database_code               7119977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C2(H2), C9(H9), C8(H8), C3(H3), C15(H15), C21(H21), C25(H25),
 C1(H1), C22(H22), C24(H24), C28(H28), C27(H27), C33(H33), C31(H31), C30(H30),
 C16(H16), C18(H18), C29(H29), C35(H35), C19(H19), C34(H34), C37(H37), C17(H17),
  C36(H36)
;
_shelx_res_checksum              10548
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'