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_7234310
_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            'C29 H34 Cl2 Cu2 N4 O7'
_chemical_formula_weight         748.58
_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-2016/6
_audit_update_record
;
2019-09-23 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                86.182(8)
_cell_angle_beta                 76.130(9)
_cell_angle_gamma                66.631(5)
_cell_formula_units_Z            2
_cell_length_a                   9.270(3)
_cell_length_b                   10.612(3)
_cell_length_c                   17.420(7)
_cell_measurement_reflns_used    6907
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.676
_cell_measurement_theta_min      2.380
_cell_volume                     1526.4(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30201
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.676
_diffrn_reflns_theta_min         2.380
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.952
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_refine_diff_density_rms         0.183
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     403
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1776P)^2^+3.7193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4443
_reflns_number_total             6907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00705a2.cif
_cod_data_source_block           1
_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_original_cell_volume        1526.5(9)
_cod_database_code               7234310
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.695
_shelx_estimated_absorpt_t_max   0.770
_shelx_res_checksum              41519