Two azido-bridged homospin Fe(ii)/Co(ii) coordination polymers featuring single-chain magnet behavior.
Yang, Jiong; Deng, Yi-Fei; Zhang, Yuan-Zhu; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4805–4810; doi:10.1039/d0dt00181c

data_7703636
_publ_section_title
;
 Two azido-bridged homospin Fe(ii)/Co(ii) coordination polymers featuring
 single-chain magnet behavior.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4805
_journal_page_last               4810
_journal_paper_doi               10.1039/d0dt00181c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C48 H36 Co4 N28 O4, 2(C H4 O)'
_chemical_formula_sum            'C50 H44 Co4 N28 O6'
_chemical_formula_weight         1368.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-28 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                74.924(2)
_cell_angle_beta                 72.614(2)
_cell_angle_gamma                65.525(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3455(12)
_cell_length_b                   14.9749(12)
_cell_length_c                   15.6278(12)
_cell_measurement_reflns_used    9017
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      2.571
_cell_volume                     2879.8(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13172
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         2.330
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 92329 reflections, Rint = 0.0521
 (58497 with I > 3sig(I), Rint = 0.0432)
;
_exptl_crystal_colour            'clear yellowish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         13172
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0659P)^2^+1.3087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10951
_reflns_number_total             13172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00181c2.cif
_cod_data_source_block           mo_yj030_0m
_cod_depositor_comments
'Adding full bibliography for 7703636--7703637.cif.'
_cod_database_code               7703636
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7489(7)
 0.2511(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Rigid bond restraints
 N19, N20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C25(H25), C14(H14), C8(H8), C28(H28), C3(H3), C12(H12),
 C4(H4), C9(H9), C48(H48), C35(H35), C45(H45), C1(H1), C13(H13), C38(H38),
 C2(H2), C40(H40), C24(H24), C37(H37), C47(H47), C10(H10), C44(H44), C33(H33),
 C32(H32), C46(H46), C15(H15), C39(H39), C16(H16), C20(H20), C34(H34), C21(H21),
  C22(H22), C11(H11), C36(H36), C23(H23)
4.b Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
4.c Idealised tetrahedral OH refined as rotating group:
 O6(H6), O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'