A three-dimensional cyanide-bridged heterometallic coordination polymer: poly[[diacetonitrilediaqua[μ~2~-3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine-κ^4^<i>N</i>^1^,<i>N</i>^6^:<i>N</i>^3^,<i>N</i>^4^]tetra-μ-cyanido-tetracyanidodimanganese(II)molybdate(IV)] dihydrate]
Xu, Xiao-Juan; Acta Crystallographica Section C 70 (2014) 1029–1032; doi:10.1107/S2053229614020117

data_2019695
_publ_section_title
;
 A three-dimensional cyanide-bridged heterometallic coordination polymer:
 poly[[diacetonitrilediaqua[\m~2~-3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine-\k^4^<i>N</i>^1^,<i>N</i>^6^:<i>N</i>^3^,<i>N</i>^4^]tetra-\m-cyanido-tetracyanidodimanganese(II)molybdate(IV)]
 dihydrate]
;
_journal_coeditor_code           WQ3073
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1029
_journal_page_last               1032
_journal_paper_doi               10.1107/S2053229614020117
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Mn2 Mo (C N)8 (C12 H8 N6) (C2 H3 N)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C24 H18 Mn2 Mo N16 O2, 2(H2 O)'
_chemical_formula_sum            'C24 H22 Mn2 Mo N16 O4'
_chemical_formula_weight         804.40
_chemical_name_systematic
'Poly[[diacetonitrilediaqua[\m~2~-3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine-\k^4^<i>N</i>^1^,<i>N</i>^6^:<i>N</i>^3^,<i>N</i>^4^]tetra-\m-cyanido-tetracyanidodimanganese(II)molybdate(IV)] dihydrate]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.230(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.429(2)
_cell_length_b                   11.5947(17)
_cell_length_c                   18.360(3)
_cell_measurement_reflns_used    2729
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.13
_cell_volume                     3221.6(8)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8440
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                2588
_reflns_number_total             3163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3073sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019695.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019695
_cod_database_fobs_code          2019695