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_7242517
_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_sum            'C34 H26 Cl2 Fe2 N0 Ni O7'
_chemical_formula_weight         787.86
_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
_audit_block_doi                 10.5517/ccdc.csd.cc271nrq
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.54(3)
_cell_angle_gamma                90
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_cell_length_b                   9.959(2)
_cell_length_c                   8.0659(16)
_cell_measurement_reflns_used    5084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1378
_cell_measurement_theta_min      2.0937
_cell_volume                     3632.9(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_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.874
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_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16316
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.141
_diffrn_reflns_theta_min         3.602
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8842
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
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_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+15.0942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3806
_reflns_number_total             5133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00189b2.cif
_cod_data_source_block           2
_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_original_cell_volume        3633.0(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242517
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.755
_exptl_absorpt_special_details   0
_shelx_res_checksum              10799
_shelx_fab_checksum              19002