Cu(i) and Ag(i) complexes of 7,10-bis-N-heterocycle-diazafluoranthenes: programmed molecular grids?
Rahanyan, Nelli; Duttwyler, Simon; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11027–11038; doi:10.1039/c4dt01460j

data_7031043
_publ_section_title
;
 Cu(i) and Ag(i) complexes of 7,10-bis-N-heterocycle-diazafluoranthenes:
 programmed molecular grids?
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11027
_journal_page_last               11038
_journal_paper_doi               10.1039/c4dt01460j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C120 H112 Cu4 N24 4+, 4(F6 P -), 2.17(H2 O)'
_chemical_formula_sum            'C120 H116.33 Cu4 F24 N24 O2.17 P4'
_chemical_formula_weight         2763.46
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             10-06-21
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.3440(9)
_cell_angle_beta                 94.2548(10)
_cell_angle_gamma                94.4011(10)
_cell_formula_units_Z            4
_cell_length_a                   12.4516(4)
_cell_length_b                   23.6077(8)
_cell_length_c                   42.9503(15)
_cell_measurement_reflns_used    411189
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     12372.9(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            149307
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5654.76
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3551
_refine_ls_number_reflns         41317
_refine_ls_number_restraints     2062
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0791
_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^)+(0.0423P)^2^+45.4184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                24116
_reflns_number_total             41319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01460j1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 7031040--7031051.cif.

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom & difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_database_code               7031043