Coordination polymers of a dipyridylazacrown ligand: structural, thermal and spectroscopic properties
Gee, William J.; Moubaraki, Boujemaa; Murray, Keith S.; Batten, Stuart R.; CrystEngComm 15 (2013) 9655–; doi:10.1039/c3ce41202d

data_7211078
_publ_section_title
;
 Coordination polymers of a dipyridylazacrown ligand: structural, thermal
 and spectroscopic properties
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9655
_journal_paper_doi               10.1039/c3ce41202d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C49 H72 Cu N9 O8 S, C N S'
_chemical_formula_sum            'C50 H72 Cu N10 O8 S2'
_chemical_formula_weight         1068.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           75
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4'
_symmetry_space_group_name_H-M   'P 4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.366(2)
_cell_length_b                   16.366(2)
_cell_length_c                   10.158(2)
_cell_measurement_reflns_used    47462
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      1.24
_cell_volume                     2720.8(7)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Australian synchrotron MX1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710698
_diffrn_reflns_av_R_equivalents  0.2118
_diffrn_reflns_av_sigmaI/netI    0.1244
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            47462
_diffrn_reflns_theta_full        31.41
_diffrn_reflns_theta_max         31.41
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.550
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         8316
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.554
_refine_ls_R_factor_all          0.2808
_refine_ls_R_factor_gt           0.2050
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.013
_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          0.4817
_refine_ls_wR_factor_ref         0.5275
_reflns_number_gt                3812
_reflns_number_total             8316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41202d.txt
_cod_data_source_block           7
_cod_original_cell_volume        2720.8(8)
_cod_database_code               7211078