Magnetic Diversity in Three-dimensional 2-Fold Interpenetrated Structure: Story of Two Compounds
Mandal, Sukhendu; Rao, Purnachandra; chaudhary, Sonu Pratap; Arjun, U.; Kuznetsov, Denis; Nath, Ramesh Chandra; Dalton Trans.  (2017) –; doi:10.1039/C7DT02004J

data_7043942
_publ_section_title
;
 Magnetic Diversity in Three-dimensional 2-Fold Interpenetrated Structure:
 Story of Two Compounds
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02004J
_journal_year                    2017
_chemical_formula_sum            'C76 H71 N12 Ni2 O18'
_chemical_formula_weight         1557.86
_chemical_name_common            Nickel
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-05-06 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.7630(10)
_cell_angle_beta                 93.2890(10)
_cell_angle_gamma                99.624(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1996(3)
_cell_length_b                   14.8778(5)
_cell_length_c                   24.9089(7)
_cell_measurement_reflns_used    67242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.363
_cell_measurement_theta_min      0.819
_cell_volume                     3719.5(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1676
_diffrn_reflns_av_unetI/netI     0.2412
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            67242
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         0.819
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    none
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         18191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0598P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6624
_reflns_number_total             18191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02004j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7043942
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2014-3
_shelx_res_checksum              7009