Tuning the coordination chemistry of a Cu(ii) complex at high-pressure.
Gould, Jamie A.; Rosseinsky, Matthew J.; Moggach, Stephen A.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 5464–5467; doi:10.1039/c2dt12302a

data_7018871
_publ_section_title
;
 Tuning the coordination chemistry of a Cu(ii) complex at high-pressure.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5464
_journal_page_last               5467
_journal_paper_doi               10.1039/c2dt12302a
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H18 Cu2 N2 O12'
_chemical_formula_sum            'C8 H18 Cu2 N2 O12'
_chemical_formula_weight         230.67
_chemical_name_common            CuAsp
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             11-07-11
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 93.9840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.51720(10)
_cell_length_b                   10.04180(10)
_cell_length_c                   7.56210(10)
_cell_measurement_reflns_used    4234
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      2.7
_cell_volume                     720.962(14)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5337
_diffrn_reflns_theta_full        25.034
_diffrn_reflns_theta_max         30.162
_diffrn_reflns_theta_min         2.700
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details 'Flack (1983), 732 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.066(14)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9748
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1732
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.0005347
_refine_ls_shift/su_mean         0.0000261
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.37P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0513
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0513
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1607
_reflns_number_total             1732
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.18
_oxford_diffrn_Wilson_scale      18.32
_oxford_refine_ls_r_factor_ref   0.0254
_oxford_refine_ls_scale          0.17130(8)
_oxford_reflns_number_all        1732
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'st0014 in C2'
_cod_data_source_file            c2dt12302a.txt
_cod_data_source_block           ambient
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7018871
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
CONT ENANTIO
RIDE O ( 5,X'S) H ( 51,X'S) H ( 52,X'S)
RIDE O ( 6,X'S) H ( 62,X'S) H ( 61,X'S)
RIDE N ( 1,X'S) H ( 11,X'S) H ( 12,X'S)
RIDE C ( 2,X'S) H ( 21,X'S)
RIDE C ( 3,X'S) H ( 31,X'S) H ( 32,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
END
;