Seven-coordinated iron(ii) spin-crossover molecules: some learning from iron substitution in [Fe<sub>x</sub>Mn<sub>1-x</sub>(L<sub>222</sub>N<sub>3</sub>O<sub>2</sub>)(CN)<sub>2</sub>]·H<sub>2</sub>O solid solutions.
Wang, Hongfeng; Baldé, Chérif; Grosjean, Arnaud; Desplanches, Cédric; Guionneau, Philippe; Chastanet, Guillaume; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14741–14750; doi:10.1039/c8dt02517g

data_7047555
_publ_section_title
;
 Seven-coordinated iron(ii) spin-crossover molecules: some learning from
 iron substitution in
 [Fe<sub>x</sub>Mn<sub>1-x</sub>(L<sub>222</sub>N<sub>3</sub>O<sub>2</sub>)(CN)<sub>2</sub>]&#x00B7;H<sub>2</sub>O
 solid solutions.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14741
_journal_page_last               14750
_journal_paper_doi               10.1039/c8dt02517g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C17 H21 Fe0.64 Mn0.36 N5 O2, H2 O'
_chemical_formula_sum            'C17 H23 Fe0.64 Mn0.36 N5 O3'
_chemical_formula_weight         400.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-31 deposited with the CCDC.
2018-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.210(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3332(4)
_cell_length_b                   12.0778(4)
_cell_length_c                   10.1168(2)
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1900.16(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1428
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7309
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.434
_diffrn_reflns_theta_min         3.374
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             839
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+1.6599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1309
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1816
_reflns_number_total             2164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02517g2.cif
_cod_data_source_block           mn45sato250k
_cod_depositor_comments
'Adding full bibliography for 7047551--7047555.cif.'
_cod_database_code               7047555
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Mn1, Fe1}
3. Restrained distances
 O1-H1C
 0.86 with sigma of 0.02
 O1-H1D
 0.86 with sigma of 0.02
 H1D-H1C
 1.39 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Mn1) = Uanis(Fe1)
5. Others
 Fixed Sof: Fe1(0.319) O1(0.5) H1C(0.5) H1D(0.5) Mn1(0.181)
 Fixed Uiso: H1C(0.12) H1D(0.12)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B), C2(H2A,H2B)
6.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9)
;
_shelx_res_checksum              67372
_olex2_submission_special_instructions 'No special instructions were received'