A (3,6)-connected layer with an unprecedented adeninate nucleobase-derived heptanuclear disc.
Liu, Zheng-Yu; Zhang, Hong-Yun; Yang, En-Cui; Liu, Zhong-Yi; Zhao, Xiao-Jun; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5280–5283; doi:10.1039/c4dt04020a

data_7034006
_publ_section_title
;
 A (3,6)-connected layer with an unprecedented adeninate
 nucleobase-derived heptanuclear disc.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5280
_journal_page_last               5283
_journal_paper_doi               10.1039/c4dt04020a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C26 H33 Cu7 N10 O26.5 S2'
_chemical_formula_weight         1418.52
_chemical_name_systematic
; 
 ? 
;
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                68.448(2)
_cell_angle_beta                 78.217(3)
_cell_angle_gamma                81.382(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7233(11)
_cell_length_b                   12.3827(17)
_cell_length_c                   12.4646(17)
_cell_measurement_reflns_used    2507
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.70
_cell_volume                     1081.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6069
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    NONE
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6201
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0202P)^2^+7.5224P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3197
_reflns_number_total             3769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt04020a2.cif
_cod_data_source_block           n131016b
_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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034006.cif.
;
_cod_database_code               7034006
_shelx_estimated_absorpt_t_min   0.565
_shelx_estimated_absorpt_t_max   0.598
_shelxl_version_number           2013-2
_shelx_res_checksum              99458
_shelx_hkl_checksum              59929