Methylene spacer regulated variation in molecular and crystalline architectures of cobalt(iii) complexes with reduced Schiff base ligands: a combined experimental and theoretical study.
Banerjee, Abhisek; Frontera, Antonio; Chattopadhyay, Shouvik; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11433–11447; doi:10.1039/c9dt01818b

data_7700349
_publ_section_title
;
 Methylene spacer regulated variation in molecular and crystalline
 architectures of cobalt(iii) complexes with reduced Schiff base ligands:
 a combined experimental and theoretical study.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11433
_journal_page_last               11447
_journal_paper_doi               10.1039/c9dt01818b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C46 H64 Co2 N16 Na2 O8'
_chemical_formula_sum            'C46 H64 Co2 N16 Na2 O8'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-06-01 deposited with the CCDC.    2019-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   10.4378(16)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.180
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_theta_full        25.180
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_exptl_absorpt_coefficient_mu    0.707
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1184.0
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.34
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_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details
;
 Flack x determined using 4242 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.335(5)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0636
_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^)+(0.1177P)^2^+3.4414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1889
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                9209
_reflns_number_total             9577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01818b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700348--7700349.cif.
;
_cod_database_code               7700349
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              37848