Classical hydrogen bonding and stacking of chelate rings in new copper(ii) complexes.
Singh, Yogendra Pratap; Patel, Ram N.; Singh, Yogendra; Choquesillo-Lazarte, Duane; Butcher, R. J.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2803–2820; doi:10.1039/c6dt04661d

data_7041834
_publ_section_title
;
 Classical hydrogen bonding and stacking of chelate rings in new
 copper(ii) complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2803
_journal_page_last               2820
_journal_paper_doi               10.1039/c6dt04661d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C28 H22 Cl2 Cu2 N8 O2, 2(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C28 H30 Cl4 Cu2 N8 O14'
_chemical_formula_weight         971.48
_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'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                107.849(5)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_molecular_graphics    'SHELXT (Sheldrick, 2008)'
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_diffrn_ambient_temperature      298(2)
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.956
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6047
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_diffrn_reflns_theta_min         4.098
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour
;
blue-green
;
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description
;
prism
;
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.792
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_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     282
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1311P)^2^+0.2165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3021
_reflns_number_total             3546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04661d3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7041832--7041834.cif.'
_cod_original_cell_volume        942.14(9)
_cod_database_code               7041834
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              31336