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_4509124
_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         'C26 H20 Cu3 Mo N6 O 4, 3 (C6 H7 N)'
_chemical_formula_sum            'C44 H41 Cu3 Mo N9 O S4'
_chemical_formula_weight         1126.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.510(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9998(17)
_cell_length_b                   27.294(3)
_cell_length_c                   17.664(3)
_cell_measurement_reflns_used    11796
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4740.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.938
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43916
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  0.6609
_exptl_absorpt_correction_T_min  0.4103
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         10189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+41.2484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                9726
_reflns_number_total             10189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800896ksup1.cif
_cod_data_source_block           (MoOS3Cu3(NCS)(4,4'-bipy)2.5).3(ani)
_cod_original_cell_volume        4740.3(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4509124