Chloranilate bridged dinuclear copper(II) complexes: Syn-anti geometry tuned by steric factor and supramolecular interactions
Kar, Paramita; Franconetti, Antonio; Ghosh, Ashutosh; Frontera, Antonio; CrystEngComm  (2019) –; doi:10.1039/C9CE00705A

data_7234312
_publ_section_title
;
 Chloranilate bridged dinuclear copper(II) complexes: Syn-anti geometry
 tuned by steric factor and supramolecular interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE00705A
_journal_year                    2019
_chemical_formula_sum            'C26 H26 Cl2 Cu2 N4 O6'
_chemical_formula_weight         688.49
_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'
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_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-23 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT 2014/4 (Sheldrick,2014)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.806
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       needle
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_refine_ls_R_factor_gt           0.0547
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+20.9653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2036
_reflns_number_total             2429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00705a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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 
;
_cod_database_code               7234312
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              49757