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_7234313
_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            'C30 H33 Cl2 Cu2 N5 O6'
_chemical_formula_weight         757.59
_space_group_crystal_system      triclinic
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_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-2016/6
_audit_update_record
;
2019-09-23 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                86.303(2)
_cell_angle_beta                 76.510(2)
_cell_angle_gamma                66.740(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4213(9)
_cell_length_b                   10.8123(10)
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_cell_measurement_reflns_used    43099
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.444
_cell_measurement_theta_min      2.051
_cell_volume                     1567.3(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43099
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.444
_diffrn_reflns_theta_min         2.051
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.812
_exptl_transmission_factor_min   0.729
_refine_diff_density_max         2.676
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0951P)^2^+4.4297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4611
_reflns_number_total             6430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00705a2.cif
_cod_data_source_block           1a
_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               7234313
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.812
_shelx_res_checksum              25561