Molecular chains of coordinated dimolybdenum isonicotinate paddlewheel clusters
Li, Minyuan M.; Claire, F. James; Solomos, Marina A.; Tenney, Stephanie M.; Ivanov, Sergei A.; Siegler, Maxime A.; Kempa, Thomas J.; RSC Advances 9 (2019) 16492–; doi:10.1039/C9RA03572A

data_7232839
_publ_section_title
;
 Molecular chains of coordinated dimolybdenum isonicotinate paddlewheel
 clusters
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              16492
_journal_paper_doi               10.1039/C9RA03572A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C27 H23 Mo2 N5 O9'
_chemical_formula_sum            'C27 H23 Mo2 N5 O9'
_chemical_formula_weight         753.38
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-19 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.799(3)
_cell_angle_beta                 92.248(3)
_cell_angle_gamma                99.262(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5571(3)
_cell_length_b                   11.9579(5)
_cell_length_c                   15.1881(5)
_cell_measurement_reflns_used    7426
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.92
_cell_volume                     1415.84(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.426
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       'small rod'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+1.5027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5123
_reflns_number_total             6499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra03572a2.cif
_cod_data_source_block           xs1451a
_cod_database_code               7232839
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.724
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              13305