Syntheses, structures and magnetic properties of two-dimensional chiral coordination polymers based on a tetradentate chiral ligand
Shiga, Takuya; Takeo, Mayumi; Iijima, Fumichika; Newton, Graham N.; Oshio, Hiroki; New Journal of Chemistry 38 (2014) 1946–; doi:10.1039/c3nj01128c

data_7054051
_publ_section_title
;
 Syntheses, structures and magnetic properties of two-dimensional chiral
 coordination polymers based on a tetradentate chiral ligand
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1946
_journal_paper_doi               10.1039/c3nj01128c
_journal_volume                  38
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C72 H52 Cu2 Mo N16, 5(O)'
_chemical_formula_sum            'C72 H52 Cu2 Mo N16 O5'
_chemical_formula_weight         1444.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.342(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2194(18)
_cell_length_b                   11.4434(18)
_cell_length_c                   19.218(3)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.9785
_cell_measurement_theta_min      2.4625
_cell_volume                     3347.0(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0820
_diffrn_reflns_av_unetI/netI     0.1858
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10164
_diffrn_reflns_point_group_measured_fraction_full 0.771
_diffrn_reflns_point_group_measured_fraction_max 0.718
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.060
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.8038
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 726 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1395
_reflns_Friedel_coverage         0.435
_reflns_Friedel_fraction_full    0.520
_reflns_Friedel_fraction_max     0.458
_reflns_number_gt                3425
_reflns_number_total             5528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3nj01128c.txt
_cod_data_source_block           Comp1
_cod_original_cell_volume        3346.9(8)
_cod_database_code               7054051
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
_shelx_res_checksum              44641
_shelx_hkl_checksum              41627