Structural diversity and magnetic properties of five copper‒organic frameworks containing one-, two-, and three-types of organic ligands
Shen, Bo; Shi, Peng-Fei; Hou, Yin-Ling; Wan, Fan-Fan; Gao, Dong-Liang; Zhao, Bin; Dalton Transactions 42 (2013) 3455–; doi:10.1039/c2dt32515b

data_7020932
_publ_section_title
;
 Structural diversity and magnetic properties of five copper--organic
 frameworks containing one-, two-, and three-types of organic ligands
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              3455
_journal_paper_doi               10.1039/c2dt32515b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C15 H12 Cu N O5, 0.5(C3 N O)'
_chemical_formula_sum            'C16.5 H15.5 Cu N1.5 O5.5'
_chemical_formula_weight         386.34
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-22
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 130.986(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.116(2)
_cell_length_b                   11.5791(6)
_cell_length_c                   16.8051(18)
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    122.3(2)
_cell_measurement_theta_max      28.9950
_cell_measurement_theta_min      2.4351
_cell_volume                     3248.6(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.3(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega 50.00 88.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- 18.1935 179.0000 -120.0000 38

2 omega -54.00 62.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- 18.1935 -19.0000 -90.0000 116

3 omega -83.00 -52.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- -18.8185 -57.0000 -150.0000 31

4 omega -86.00 -35.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- -18.8185 -179.0000 -30.0000 51
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0082592000
_diffrn_orient_matrix_UB_12      0.0268499000
_diffrn_orient_matrix_UB_13      -0.0299064000
_diffrn_orient_matrix_UB_21      -0.0280472000
_diffrn_orient_matrix_UB_22      -0.0369250000
_diffrn_orient_matrix_UB_23      -0.0430948000
_diffrn_orient_matrix_UB_31      -0.0308009000
_diffrn_orient_matrix_UB_32      0.0408902000
_diffrn_orient_matrix_UB_33      -0.0193078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6441
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.936
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+26.8324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                2215
_reflns_number_total             2864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32515b.txt
_cod_data_source_block           Cu2
_cod_original_cell_volume        3248.6(5)
_cod_original_formula_sum        'C16.50 H15.50 Cu N1.50 O5.50'
_cod_database_code               7020932
_chemical_oxdiff_formula         C12CU1
_chemical_oxdiff_usercomment     SB11060105
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32