Two ways of spin crossover in an iron(ii) coordination polymer associated with conformational changes of a bridging ligand.
Książek, Maria; Weselski, Marek; Dreczko, Agnieszka; Maliuzhenko, Vladyslav; Kaźmierczak, Marcin; Tołoczko, Aleksandra; Kusz, Joachim; Bronisz, Robert; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9811–9819; doi:10.1039/d0dt01696a

data_7704696
_publ_section_title
;
 Two ways of spin crossover in an iron(ii) coordination polymer associated
 with conformational changes of a bridging ligand.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9811
_journal_page_last               9819
_journal_paper_doi               10.1039/d0dt01696a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C40 H66 Cl2 Fe N20 O8'
_chemical_formula_weight         1081.87
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_space_group_name_Hall           '-P 1'
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-09 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                76.225(3)
_cell_angle_beta                 75.945(3)
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_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2018)'
_diffrn_ambient_temperature      80(1)
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_diffrn_measurement_device_type
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light violet'
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_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1140
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11299
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_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1075
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3032
_refine_ls_wR_factor_ref         0.3362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8025
_reflns_number_total             11299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01696a2.cif
_cod_data_source_block           rb19_55_15a_9_80k
_cod_depositor_comments
'Adding full bibliography for 7704692--7704699.cif.'
_cod_database_code               7704696
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.904
_shelx_res_checksum              7630