Predetermined Ferromagnetic Coupling via Strict Control of M-O-M Angles.
Fondo, Matilde; Doejo, Jesús; García-Deibe, Ana M; Sanmartín-Matalobos, Jesús; Vicente, Ramón; El-Fallah, Mohamed S; Amoza, Martín; Ruiz, Eliseo; Inorganic chemistry 55 (2016) 11707–11715; doi:10.1021/acs.inorgchem.6b01739

data_4348855
_publ_section_title
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 Predetermined Ferromagnetic Coupling via Strict Control of M-O-M Angles.
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_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11707
_journal_page_last               11715
_journal_paper_doi               10.1021/acs.inorgchem.6b01739
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C32 H44 N4 Ni2 O6'
_chemical_formula_sum            'C32 H44 N4 Ni2 O6'
_chemical_formula_weight         698.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.842(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0473(14)
_cell_length_b                   11.725(2)
_cell_length_c                   15.177(3)
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.145
_cell_measurement_theta_min      2.195
_cell_volume                     1606.4(5)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR 2008 (Burla, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28086
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.7579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1(Bruker, 2012)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0336P)^2^+0.8082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3164
_reflns_number_total             3678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01739_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        1606.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4348855
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.888
_shelxl_version_number           2013-4
_shelx_res_checksum              82601
_shelx_hkl_checksum              8345