Molybdenum(ii) complexes with p-substituted BIAN ligands: synthesis, characterization, biological activity and computational study.
Quintal, Susana; Pires da Silva, Maria João; Martins, Soraia R. M.; Sales, Rita; Félix, Vítor; Drew, Michael G. B.; Meireles, Margarida; Mourato, Ana C.; Nunes, Carla D.; Saraiva, Marta S.; Machuqueiro, Miguel; Calhorda, Maria José; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8449–8463; doi:10.1039/c9dt00469f

data_7049961
_publ_section_title
;
 Molybdenum(ii) complexes with p-substituted BIAN ligands: synthesis,
 characterization, biological activity and computational study.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8449
_journal_page_last               8463
_journal_paper_doi               10.1039/c9dt00469f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C31 H25 Br Mo N2 O2'
_chemical_formula_weight         633.38
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-10 deposited with the CCDC.    2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                78.519(9)
_cell_angle_beta                 68.136(8)
_cell_angle_gamma                68.329(8)
_cell_formula_units_Z            2
_cell_length_a                   10.2544(17)
_cell_length_b                   11.748(2)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.99
_cell_volume                     1329.2(4)
_computing_cell_refinement       'Bruker Smart'
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_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12965
_diffrn_reflns_point_group_measured_fraction_full 0.984
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_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.258
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       Block
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         4601
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+0.7381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4193
_reflns_number_total             4601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00469f2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7049960--7049961.cif.'
_cod_original_cell_volume        1329.3(4)
_cod_database_code               7049961
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.498
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_shelx_res_checksum              88711