Solvent-induced Mn(ii)/Zn(ii)/Co(ii) organopolymolybdate compounds constructed by bis-pyridyl-bis-amide ligands through the Mo-N bond: synthesis, structures and properties.
Xu, Na; Zhang, Ju-Wen; Wang, Xiu-Li; Liu, Guo-Cheng; Li, Tian-Jiao; Dalton transactions (Cambridge, England : 2003) 45 (2015) 760–767; doi:10.1039/c5dt03375f

data_7037208
_publ_section_title
;
 Solvent-induced Mn(ii)/Zn(ii)/Co(ii) organopolymolybdate compounds
 constructed by bis-pyridyl-bis-amide ligands through the Mo-N bond:
 synthesis, structures and properties.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              760
_journal_page_last               767
_journal_paper_doi               10.1039/c5dt03375f
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'C54 H66 Mn Mo8 N12 O44'
_chemical_formula_weight         2409.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-16 deposited with the CCDC.
2015-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                107.6610(10)
_cell_angle_beta                 106.8970(10)
_cell_angle_gamma                95.669(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7431(10)
_cell_length_b                   13.2703(10)
_cell_length_c                   13.7193(11)
_cell_measurement_reflns_used    3682
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2055
_cell_measurement_theta_min      2.476
_cell_volume                     1907.8(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14083
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         1.645
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_description       block
_exptl_crystal_F_000             1187
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9498
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6746
_reflns_number_total             9498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03375f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7037208--7037210.cif.'
_cod_database_code               7037208
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.719
_shelx_res_checksum              91956