Exploring the coordinative adaptation and molecular shapes of trinuclear CuM(II) (M = Zn/Cd) complexes derived from salen type Schiff bases: structural and theoretical studies.
Hazari, Alokesh; Das, Lakshmi Kanta; Bauzá, Antonio; Frontera, Antonio; Ghosh, Ashutosh; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5730–5740; doi:10.1039/c5dt04941e

data_7038448
_publ_section_title
;
 Exploring the coordinative adaptation and molecular shapes of trinuclear
 CuM(II) (M = Zn/Cd) complexes derived from salen type Schiff bases:
 structural and theoretical studies.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5730
_journal_page_last               5740
_journal_paper_doi               10.1039/c5dt04941e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C36 H40 Cd Cu2 N6 O4 S2'
_chemical_formula_sum            'C36 H40 Cd Cu2 N6 O4 S2'
_chemical_formula_weight         924.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-04 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                77.290(5)
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_cell_angle_gamma                67.076(5)
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_cell_measurement_reflns_used    20344
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      1.09
_cell_volume                     1812.5(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20344
_diffrn_reflns_point_group_measured_fraction_full 0.976
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_diffrn_reflns_theta_full        25.122
_diffrn_reflns_theta_max         25.122
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_exptl_absorpt_correction_T_max  0.9630
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
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_exptl_crystal_description       Square
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1025
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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^)+(0.0991P)^2^+57.9948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2812
_refine_ls_wR_factor_ref         0.2892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5230
_reflns_number_total             6320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04941e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038446--7038448.cif.
;
_cod_database_code               7038448
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              23371