Cobalt(II) and copper(II) supramolecular networks with 1-iminoisoindoline asymmetric pincer
Zabierowski, Piotr; Matoga, Dariusz; Nitek, Wojciech; RSC Adv.  (2015) –; doi:10.1039/C5RA02063H

data_7219724
_publ_section_title
;
 Cobalt(II) and copper(II) supramolecular networks with 1-iminoisoindoline
 asymmetric pincer
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA02063H
_journal_year                    2015
_chemical_formula_moiety         'C28 H39 Cu N4 O13'
_chemical_formula_sum            'C28 H39 Cu N4 O13'
_chemical_formula_weight         703.17
_chemical_name_common            'Compound 3'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2015-02-13 deposited with the CCDC.
2015-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                110.9190(10)
_cell_angle_beta                 107.1370(10)
_cell_angle_gamma                100.5860(10)
_cell_formula_units_Z            2
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_cell_length_b                   11.9800(2)
_cell_length_c                   13.5510(2)
_cell_measurement_reflns_used    20895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1599.77(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0863039
_diffrn_orient_matrix_UB_12      0.0151752
_diffrn_orient_matrix_UB_13      0.0553545
_diffrn_orient_matrix_UB_21      -0.0183766
_diffrn_orient_matrix_UB_22      0.0551554
_diffrn_orient_matrix_UB_23      0.0646799
_diffrn_orient_matrix_UB_31      -0.0346164
_diffrn_orient_matrix_UB_32      -0.0751559
_diffrn_orient_matrix_UB_33      0.0113946
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25793
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.791
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    5.621
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7264
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+1.2899P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                6756
_reflns_number_total             7264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra02063h2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 3086 2015-02-26 13:12:21Z robertas 
;
_cod_database_code               7219724
_shelx_res_checksum              51084