Selecting the spin crossover profile with controlled crystallization of mononuclear Fe(iii) polymorphs.
Vicente, Ana I.; Ferreira, Liliana P.; Carvalho, Maria de Deus; Rodrigues, Vítor H N; Dîrtu, Marinela M; Garcia, Yann; Calhorda, Maria José; Martinho, Paulo N.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7013–7019; doi:10.1039/c8dt00227d

data_7046073
_publ_section_title
;
 Selecting the spin crossover profile with controlled crystallization of
 mononuclear Fe(iii) polymorphs.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7013
_journal_page_last               7019
_journal_paper_doi               10.1039/c8dt00227d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C22 H28 Br2 Cl Fe N4 O6'
_chemical_formula_weight         695.60
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2018-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   12.0380(3)
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_cell_measurement_theta_min      2.4492
_cell_volume                     2757.70(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48548
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_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_min         1.724
_exptl_absorpt_coefficient_mu    3.584
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.756586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
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_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .04
_refine_diff_density_max         1.268
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_refine_diff_density_rms         0.096
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_refine_ls_number_reflns         6363
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0860P)^2^+5.7136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4405
_reflns_number_total             6363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00227d2.cif
_cod_data_source_block           pnm124_300K
_cod_depositor_comments
'Adding full bibliography for 7046072--7046073.cif.'
_cod_database_code               7046073
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              12396