Formation of Four Different [MoOS3Cu3]-Based Coordination Polymers from the Same Components via Four Synthetic Routes
Chen, Jin-Xiang; Tang, Xiao-Yan; Chen, Yang; Zhang, Wen-Hua; Li, Ling-Ling; Yuan, Rong-Xin; Zhang, Yong; Lang, Jian-Ping; Crystal Growth & Design 9 (2009) 1461–; doi:10.1021/cg800896k

data_4509123
_publ_section_title
;
 Formation of Four Different [MoOS3Cu3]-Based Coordination Polymers from
 the Same Components via Four Synthetic Routes
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1461
_journal_paper_doi               10.1021/cg800896k
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'C34 H24 Cu6 Mo2 N10 O2 S10, 2(C16 H36 N), 2(C6 H7 N)'
_chemical_formula_sum            'C78 H110 Cu6 Mo2 N14 O2 S10'
_chemical_formula_weight         2169.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 97.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.901(2)
_cell_length_b                   25.752(5)
_cell_length_c                   18.883(4)
_cell_measurement_reflns_used    12229
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     4768.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1750
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22810
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.8238
_exptl_absorpt_correction_T_min  0.7107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.34(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         13785
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                8161
_reflns_number_total             13785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800896ksup1.cif
_cod_data_source_block           (Bu4N)2(MoOS3Cu3(NCS)2)2(4,4'-bipy)3.2(ani)
_cod_original_cell_volume        4769.0(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4509123