Syntheses, crystal structures and photophysical properties of Cu(ii) complexes: fine tuning of a coordination sphere for selective binding of azamethiphos.
Raj, Pushap; Singh, Amanpreet; Singh, Ajnesh; Singh, Narinder; Dalton transactions (Cambridge, England : 2003) 46 (2017) 985–994; doi:10.1039/c6dt04039j

data_7041574
_publ_section_title
;
 Syntheses, crystal structures and photophysical properties of Cu(ii)
 complexes: fine tuning of a coordination sphere for selective binding of
 azamethiphos.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              985
_journal_page_last               994
_journal_paper_doi               10.1039/c6dt04039j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C24 H16 Cu N6 O10'
_chemical_formula_sum            'C24 H16 Cu N6 O10'
_chemical_formula_weight         611.97
_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
;
2016-11-16 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                75.700(2)
_cell_angle_beta                 78.644(2)
_cell_angle_gamma                84.546(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3858(4)
_cell_length_b                   7.9511(4)
_cell_length_c                   9.9894(5)
_cell_measurement_reflns_used    1450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.284
_cell_measurement_theta_min      2.139
_cell_volume                     556.66(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_molecular_graphics    'XP (Siemens)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'INCOATEC Imus micro-focus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12175
_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         28.284
_diffrn_reflns_theta_min         2.139
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  .731
_exptl_absorpt_correction_T_min  .701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'Pale blue'
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       block
_exptl_crystal_F_000             311
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0409P)^2^+0.2157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2283
_reflns_number_total             2745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04039j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection' tag.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041574--7041575.cif.
;
_cod_database_code               7041574
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11547