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_7242519
_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 H24 Cl2 Co Fe2 N0 O7'
_chemical_formula_weight         786.06
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     0
_atom_sites_solution_secondary   0
_audit_block_doi                 10.5517/ccdc.csd.cc271nsr
_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
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_cell_length_c                   8.0513(16)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9725
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_cell_volume                     3608.4(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)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
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_diffrn_reflns_av_R_equivalents  0.0561
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         25.000
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_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8518
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       Prism
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_exptl_crystal_size_max          0.200
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_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         1.404
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0900P)^2^+23.4651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2977
_reflns_number_total             3182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00189b2.cif
_cod_data_source_block           3
_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242519
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.762
_exptl_absorpt_special_details   0
_shelx_res_checksum              59512
_shelx_fab_checksum              4633