A trinuclear Cu(II) complex with functionalized s-heptazine N-ligands: molecular chemistry from a g-C3N4 fragment.
Maxwell, Lindley; Gómez-Coca, Silvia; Weyhermüller, Thomas; Panyella, David; Ruiz, Eliseo; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15761–15763; doi:10.1039/c5dt02485d

data_7035980
_publ_section_title
;
 A trinuclear Cu(II) complex with functionalized s-heptazine N-ligands:
 molecular chemistry from a g-C3N4 fragment.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15761
_journal_page_last               15763
_journal_paper_doi               10.1039/c5dt02485d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C72 H48 Cl3 Cu3 N32, 3(Cl O4), 3(C H2 Cl2)'
_chemical_formula_sum            'C75 H54 Cl12 Cu3 N32 O12'
_chemical_formula_weight         2211.52
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'rapid solvent loss'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                FNG-XB-004-01
_audit_creation_date             2015-01-12
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-02 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.652(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.203(3)
_cell_length_b                   15.868(2)
_cell_length_c                   25.367(3)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6760
_cell_measurement_theta_min      2.5227
_cell_volume                     10233(2)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            208682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.513
_diffrn_source                   1\mS
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.96086
_exptl_absorpt_correction_T_min  0.89405
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             4460
_exptl_crystal_preparation       'Magnetic properties, Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane, Ethanol'
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.051
_refine_diff_density_max         2.165
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         20111
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+55.2680P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13813
_reflns_number_total             20111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02485d2.cif
_cod_data_source_block           9192
_cod_depositor_comments          'Adding full bibliography for 7035980.cif.'
_cod_database_code               7035980
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2013-2
_shelx_res_checksum              47583
_shelx_fab_checksum              2457