Spin crossover Fe(ii) complexes of a cross-bridged cyclam derivative.
Drahoš, Bohuslav; Trávníček, Zdeněk; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6134–6145; doi:10.1039/c8dt00414e

data_7045930
_publ_section_title
;
 Spin crossover Fe(ii) complexes of a cross-bridged cyclam derivative.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6134
_journal_page_last               6145
_journal_paper_doi               10.1039/c8dt00414e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C48 H78 Cl4 Fe2 N12 O3'
_chemical_formula_weight         1124.72
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.314(2)
_cell_angle_gamma                90
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_cell_length_c                   17.5179(12)
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_cell_measurement_theta_min      4.76
_cell_volume                     5040.6(6)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1303
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            78326
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.325
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
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_refine_diff_density_max         1.341
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0444P)^2^+3.6107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6588
_reflns_number_total             8866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00414e2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7045930--7045933.cif.'
_cod_database_code               7045930
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.863
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_shelx_res_checksum              96335