Effects of Solvation on the Framework of a Breathing Copper MOF Employing a Semirigid Linker
Christopher R. Murdock; Zheng Lu; David M. Jenkins; Inorganic Chemistry 52 (2013) 2182–2187; doi:10.1021/ic3026304

data_4333935
_publ_section_title
;
 Effects of Solvation on the Framework of a Breathing Copper MOF Employing
 a Semirigid Linker
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2182
_journal_page_last               2187
_journal_paper_doi               10.1021/ic3026304
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C16 H20 Br2 Cu2 N12 O4 S'
_chemical_formula_weight         763.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.973(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.813(6)
_cell_length_b                   18.557(8)
_cell_length_c                   7.259(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1600.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-AXS Smart Apex II'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2919
_diffrn_reflns_theta_full        18.75
_diffrn_reflns_theta_max         18.75
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    3.930
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.370
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.465
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         622
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.457
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.1148
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3305
_refine_ls_wR_factor_ref         0.3534
_reflns_number_gt                463
_reflns_number_total             622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3026304_si_002_2.cif
_cod_data_source_block           1'
_cod_original_cell_volume        1600.7(12)
_cod_database_code               4333935