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_4348856
_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         'C36 H40 N4 Ni2 O6'
_chemical_formula_sum            'C36 H40 N4 Ni2 O6'
_chemical_formula_weight         742.14
_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                 92.231(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8691(4)
_cell_length_b                   8.7570(4)
_cell_length_c                   18.9882(7)
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.029
_cell_volume                     1639.79(12)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2, (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2004 (Burla, 2004)'
_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  0.0513
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24112
_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         26.020
_diffrn_reflns_theta_min         2.147
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+3.4724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2690
_reflns_number_total             3223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01739_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4348856
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           2013-4
_shelx_res_checksum              59192
_shelx_hkl_checksum              94057