Synthesis of Cu(II)-Organophosphonate Framework with Predefined Void Spaces
Bulut, Aysun; Zorlu, Yunus; Kirpi, Erdoğan; Çetinkaya, Ahmet; Wörle, Michael; Beckmann, Jens; Yücesan, Gündoğ; Crystal Growth & Design 15 (2015) 5665–; doi:10.1021/acs.cgd.5b01319

data_4516536
_publ_section_title
;
 Synthesis of Cu(II)-Organophosphonate Framework with Predefined Void
 Spaces
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5665
_journal_paper_doi               10.1021/acs.cgd.5b01319
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C61 H44 Cu2 N6 O12 P4'
_chemical_formula_weight         1303.98
_chemical_name_common            'Cu complex'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                77.037(5)
_cell_angle_beta                 89.771(4)
_cell_angle_gamma                69.057(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8953(9)
_cell_length_b                   13.1283(10)
_cell_length_c                   22.3913(18)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    299.(2)
_cell_measurement_theta_max      25.8063
_cell_measurement_theta_min      2.5134
_cell_volume                     3171.3(4)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_diffrn_ambient_temperature      299.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44303
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         12024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.0642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                8492
_reflns_number_total             12024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01319_si_003.cif
_cod_data_source_block           I
_cod_database_code               4516536
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              88307
_shelx_hkl_checksum              55635