Structural diversity and magnetic properties of six ferrocenyl monocarboxylate Mn(ii), Ni(ii) and Co(ii) complexes with 1D aqua, carboxyl or dinuclear hydroxyl bridges
Khan, Misbha Rafiq; Niu, Xiaoge; Chen, Tianling; Liu, Yan; Liu, Zhongyi; Liu, Bin; Zhang, Yuxia; Li, Jinpeng; CrystEngComm 23 (2021) 3185–3195; doi:10.1039/D1CE00189B

data_7242516
_publ_section_title
;
 Structural diversity and magnetic properties of six ferrocenyl
 monocarboxylate Mn(ii), Ni(ii) and Co(ii) complexes with 1D aqua,
 carboxyl or dinuclear hydroxyl bridges
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3185
_journal_page_last               3195
_journal_paper_doi               10.1039/D1CE00189B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '0.5(C92 H64 Cl4 Fe4 Mn2 N4 O8)'
_chemical_formula_sum            'C46 H32 Cl2 Fe2 Mn N2 O4'
_chemical_formula_weight         914.28
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc271nwv
_audit_creation_date             2017-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.625(8)
_cell_length_b                   10.241(2)
_cell_length_c                   8.9462(18)
_cell_measurement_reflns_used    4271
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4913
_cell_measurement_theta_min      3.0374
_cell_volume                     3892.0(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_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
;
????
;
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.1084
	          2theta: -19.9517
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1084
	          2theta: -19.9517
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1084
	          2theta: -19.9517
;
_diffrn_measurement_device
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0001
_diffrn_orient_matrix_UB_12      0.0172
_diffrn_orient_matrix_UB_13      0.0161
_diffrn_orient_matrix_UB_21      -0.0612
_diffrn_orient_matrix_UB_22      -0.0517
_diffrn_orient_matrix_UB_23      0.0558
_diffrn_orient_matrix_UB_31      0.0872
_diffrn_orient_matrix_UB_32      -0.0413
_diffrn_orient_matrix_UB_33      0.0572
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21467
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         3.037
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4016
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2288
_reflns_number_total             4016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00189b2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242515--7242520.cif.
;
_cod_database_code               7242516
_shelx_estimated_absorpt_t_max   0.789
_shelx_estimated_absorpt_t_min   0.789
_exptl_absorpt_special_details   0
_diffrn_number_total             4674
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C21-C20 \\sim C19-C20 \\sim C18-C19 \\sim C21-C26 \\sim C21-C22 \\sim C23-C24
\\sim C25-C24 \\sim C25-C26
 \\sim C24-C27 \\sim C28-C27 \\sim C28-C29
 with sigma of 0.01
 N1-C29 \\sim N1-C25 \\sim N2-C26 \\sim N2-C18
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: N1(0.5) N2(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5)
 H20(0.5) C21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5) C25(0.5)
 C26(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C16(H16), C18(H18), C19(H19), C20(H20), C22(H22),
 C23(H23), C27(H27), C28(H28), C29(H29)
;
_shelx_res_checksum              5404
_shelx_shelxl_version_number     2017/1
_olex2_submission_special_instructions 'No special instructions were received'