Unique Mixed-Valence Cu(I)/Cu(II) Coordination Polymer with New Topology of Bitubular 1D Chains Driven by 1,3,5-Triaza-7-phosphaadamantane (PTA)
Smoleński, Piotr; Kłak, Julia; Nesterov, Dmytro S.; Kirillov, Alexander M.; Crystal Growth & Design 12 (2012) 5852–; doi:10.1021/cg301107k

data_4506937
_publ_section_title
;
 Unique Mixed-Valence Cu(I)/Cu(II) Coordination Polymer with New Topology
 of Bitubular 1D Chains Driven by 1,3,5-Triaza-7-phosphaadamantane (PTA)
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5852
_journal_paper_doi               10.1021/cg301107k
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C29 H55 Cu3 N12 O11 P4'
_chemical_formula_weight         1062.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                93.064(3)
_cell_angle_beta                 107.195(3)
_cell_angle_gamma                96.601(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1664(4)
_cell_length_b                   13.0392(5)
_cell_length_c                   13.1697(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.61
_cell_measurement_theta_min      4.82
_cell_volume                     1974.20(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18498
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.82
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  1.0065
_exptl_absorpt_correction_T_min  0.9944
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SCALE3_ABSPACK
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         11246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                7121
_reflns_number_total             11246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301107k_si_002.cif
_cod_data_source_block           ps2810
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1974.20(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506937