A potential Cu/V-organophosphonate platform for tailored void spaces <i>via</i> terpyridine mold casting
Bulut, Aysun; Wörle, Michael; Zorlu, Yunus; Kirpi, Erdogan; Kurt, Huseyin; Zubieta, Jon; Grabowsky, Simon; Beckmann, Jens; Yücesan, Gündoğ; Acta Crystallographica Section B 73 (2017) 296–303; doi:10.1107/S2052520617000245

data_2108100
_publ_section_title
;
 A potential Cu/V-organophosphonate platform for tailored void spaces
 <i>via</i> terpyridine mold casting
;
_journal_coeditor_code           RM5002
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              296
_journal_page_last               303
_journal_paper_doi               10.1107/S2052520617000245
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety
'C55 H38.47 Cu2.24 N6 O15.88 P4 V1.94, 2(H2 O)'
_chemical_formula_sum            'C55 H42.47 Cu2.24 N6 O17.88 P4 V1.94'
_chemical_formula_weight         1438.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_cell_angle_alpha                77.4902(10)
_cell_angle_beta                 71.7418(10)
_cell_angle_gamma                76.5041(11)
_cell_formula_units_Z            2
_cell_length_a                   13.6173(8)
_cell_length_b                   14.3205(9)
_cell_length_c                   15.4896(9)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.505
_cell_measurement_theta_min      2.368
_cell_volume                     2755.4(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SMART v5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type
'Bruker SMART Platform with a Apex I-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22427
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         1.600
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0409 before and 0.0281 after correction.
The Ratio of minimum to maximum transmission is 0.8998.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       plate
_exptl_crystal_F_000             1454
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.803
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         15399
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0495P)^2^+4.8880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                13434
_reflns_number_total             15399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rm5002sup1.cif
_cod_data_source_block           p_1_new
_cod_database_code               2108100
_shelx_hkl_checksum              10271
_shelx_res_checksum              55459
_cod_database_fobs_code 2108100