Polymerisation of a Cu(II) dimer into 1D chains using high pressure
Moggach, Stephen A.; Galloway, Kyle W.; Lennie, Alistair R.; Parois, Pascal; Rowantree, Niall; Brechin, Euan K.; Warren, John E.; Murrie, Mark; Parsons, Simon; CrystEngComm 11 (2009) 2601–; doi:10.1039/b912707k

data_7201460
_publ_section_title
;
 Polymerisation of a Cu(II) dimer into 1D chains using high pressure
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2601
_journal_paper_doi               10.1039/b912707k
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C9 H21 Cu2 N9 O8'
_chemical_formula_sum            'C9 H21 Cu2 N9 O8'
_chemical_formula_weight         510.41
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-04-10
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0833(11)
_cell_length_b                   12.1396(3)
_cell_length_c                   8.7075(3)
_cell_measurement_reflns_used    3504
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      3
_cell_volume                     1594.39(13)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.673
_diffrn_measured_fraction_theta_max 0.639
_diffrn_measurement_device       'Bruker Apex2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.47670
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2027
_diffrn_reflns_theta_full        13.316
_diffrn_reflns_theta_max         17.294
_diffrn_reflns_theta_min         1.444
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.738
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details 'Flack (1983), 849 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.26(6)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0004
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1885
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.000523
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0920
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0920
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1606
_reflns_number_total             2027
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0876
_oxford_refine_ls_scale          1.627(12)
_oxford_reflns_number_all        1885
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            b912707k.txt
_cod_data_source_block           cucg09_2.95GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_Hall     'P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               7201460