Coordination polymers of Zn(II) and 5-methoxy isophthalate.
McCormick, Laura J.; Morris, Samuel A.; Teat, Simon J.; McPherson, Matthew J.; Slawin, Alexandra M. Z.; Morris, Russell E.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17686–17695; doi:10.1039/c5dt02924d

data_7036589
_publ_section_title
;
 Coordination polymers of Zn(II) and 5-methoxy isophthalate.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17686
_journal_page_last               17695
_journal_paper_doi               10.1039/c5dt02924d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C62 H76 Ge4 O14 Ru4'
_chemical_formula_weight         1739.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2015-07-28 deposited with the CCDC.
2015-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.763(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8437(10)
_cell_length_b                   23.3689(9)
_cell_length_c                   23.9666(9)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.32
_cell_volume                     13570.5(9)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_laue_measured_fraction_full 0.808
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32484
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         23.322
_diffrn_reflns_theta_min         1.211
_exptl_absorpt_coefficient_mu    2.670
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         32484
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+151.0446P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25998
_reflns_number_total             32484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02924d2.cif
_cod_data_source_block           RUGE
_cod_depositor_comments          'Adding full bibliography for 7036589.cif.'
_cod_database_code               7036589
_audit_block_doi                 10.5517/cc1j37ql
_shelx_estimated_absorpt_t_min   0.555
_shelx_estimated_absorpt_t_max   0.675
_shelxl_version_number           2012-9
_shelx_res_checksum              64594