A homologous series of [Fe(H₂Bpz₂)₂(L)] spin-crossover complexes with annelated bipyridyl co-ligands.
Kulmaczewski, Rafal; Shepherd, Helena J.; Cespedes, Oscar; Halcrow, Malcolm A.; Inorganic chemistry 53 (2014) 9809–9817; doi:10.1021/ic501402q

data_4341011
_publ_section_title
;
 A homologous series of [Fe(H&#x2082;Bpz&#x2082;)&#x2082;(L)]
 spin-crossover complexes with annelated bipyridyl co-ligands.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9809
_journal_page_last               9817
_journal_paper_doi               10.1021/ic501402q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C30 H26 B2 Fe N12, 1.5[C7 H8]'
_chemical_formula_sum            'C40.5 H38 B2 Fe N12'
_chemical_formula_weight         770.30
_chemical_name_systematic
;
Bis[di(pyrazol-1-yl)dihydridoborate][dipyrido[3,2-a:2'3'-c]phenazine]-
iron(II) sesqui-toluene solvate
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                83.563(6)
_cell_angle_beta                 87.179(6)
_cell_angle_gamma                87.900(5)
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_cell_length_b                   11.2905(8)
_cell_length_c                   16.4335(15)
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_cell_measurement_temperature    120(2)
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_cell_volume                     1855.6(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11936
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_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.531
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_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
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_refine_ls_number_reflns         6505
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.9490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
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_reflns_number_gt                4496
_reflns_number_total             6505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501402q_si_005.cif
_cod_data_source_block           rk35120
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340990--4341018.cif.
;
_cod_original_formula_sum        'C40.50 H38 B2 Fe N12'
_cod_database_code               4341011