[Cu(N3)(p-CPA)]n: a two dimensional network exhibiting spin reorientation
Kostakis, George E.; Chandra Mondal, Kartik; Abbas, Ghulam; Lan, Yanhua; Novitchi, Ghenadie; Buth, Gernot; Anson, Christopher E.; Powell, Annie K.; CrystEngComm 11 (2009) 2084–; doi:10.1039/b905707b

data_7201175
_publ_section_title
;
 [Cu(N3)(p-CPA)]n: a two dimensional network exhibiting spin
 reorientation
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2084
_journal_paper_doi               10.1039/b905707b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C9 H6 Cu N4 O3'
_chemical_formula_weight         281.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.368(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4821(11)
_cell_length_b                   6.3061(6)
_cell_length_c                   14.7581(14)
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.81
_cell_measurement_theta_min      3.99
_cell_volume                     1019.87(17)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4233
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         33.12
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    2.967
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.2787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                2181
_reflns_number_total             2361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905707b.txt
_cod_data_source_block           gek1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7201175