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_7020934
_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_absolute_configuration ad
_chemical_formula_moiety         'C40 H37 Cu2 N4 O9, Cl O4'
_chemical_formula_sum            'C40 H37 Cl Cu2 N4 O13'
_chemical_formula_weight         944.27
_chemical_name_systematic
;
?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-13
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Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.8354(13)
_cell_length_b                   11.8641(5)
_cell_length_c                   11.1225(4)
_cell_measurement_reflns_used    2803
_cell_measurement_temperature    122.3(2)
_cell_measurement_theta_max      29.1218
_cell_measurement_theta_min      3.2196
_cell_volume                     3937.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_molecular_graphics
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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
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XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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_computing_structure_solution
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olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      122.3(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9670
_diffrn_measurement_details
;
1 omega 32.00 70.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 18.1935 -131.0000 166.0000 38

2 omega -38.00 18.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 18.1935 -19.0000 -60.0000 56

3 omega -53.00 7.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- -18.6622 -37.0000 -150.0000 60
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0221106000
_diffrn_orient_matrix_UB_12      -0.0039095000
_diffrn_orient_matrix_UB_13      -0.0230578000
_diffrn_orient_matrix_UB_21      0.0087276000
_diffrn_orient_matrix_UB_22      -0.0143766000
_diffrn_orient_matrix_UB_23      -0.0572964000
_diffrn_orient_matrix_UB_31      -0.0006881000
_diffrn_orient_matrix_UB_32      -0.0578978000
_diffrn_orient_matrix_UB_33      0.0158176000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10614
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         29.1218
_diffrn_reflns_theta_min         3.2196
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         6601
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+22.4180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                5291
_reflns_number_total             6601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32515b.txt
_cod_data_source_block           Cu4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7020934
_chemical_oxdiff_formula         C12CU1
_chemical_oxdiff_usercomment     SB
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32