Novel octanuclear copper(i) metallomacrocycles and their transformation into hexanuclear 2-dimensional grids of copper(i) coordination polymers containing cyclodiphosphazanes, [(μ-NtBuP)2(NC4H8X)2] (X = NMe, O)
Suresh, D.; Balakrishna, Maravanji S.; Mague, Joel T.; Dalton Transactions  (2008) 3272–3274; doi:10.1039/b804311f

data_7004208
_publ_section_title
;
 Novel octanuclear copper(i) metallomacrocycles and their
 transformation into hexanuclear 2-dimensional grids of copper(i)
 coordination polymers containing cyclodiphosphazanes,
 [(\m-NtBuP)2(NC4H8X)2] (X = NMe, O)
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              3272
_journal_page_last               3274
_journal_paper_doi               10.1039/b804311f
_journal_year                    2008
_chemical_formula_moiety         'C41 H88 Cl2 Cu4 I4 N14 P4'
_chemical_formula_sum            'C41 H88 Cl2 Cu4 I4 N14 P4'
_chemical_formula_weight         1733.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.787(1)
_cell_angle_beta                 80.755(1)
_cell_angle_gamma                81.243(1)
_cell_formula_units_Z            2
_cell_length_a                   10.2608(8)
_cell_length_b                   18.556(1)
_cell_length_c                   18.541(1)
_cell_measurement_reflns_used    3010
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.82
_cell_volume                     3231.2(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006a)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker-AXSW Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35593
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.431
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2005a)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         31619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                22691
_reflns_number_total             31619
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b804311f.txt
_cod_data_source_block           msb347
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3231.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004208