Synthesis and photoluminescence of manganese(II) naphtylphosphonic diamide complexes.
Bortoluzzi, Marco; Ferraro, Valentina; Castro, Jesús; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3132–3136; doi:10.1039/d1dt00123j

data_7706656
_publ_section_title
;
 Synthesis and photoluminescence of manganese(II) naphtylphosphonic
 diamide complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3132
_journal_page_last               3136
_journal_paper_doi               10.1039/d1dt00123j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C28 H38 I2 Mn N4 O2 P2'
_chemical_formula_sum            'C28 H38 I2 Mn N4 O2 P2'
_chemical_formula_weight         833.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-03 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.2155(4)
_cell_length_c                   17.7567(4)
_cell_measurement_reflns_used    9733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.30
_cell_volume                     3447.51(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 2012)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         8554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+2.2149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7967
_reflns_number_total             8554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00123j3.cif
_cod_data_source_block           MnI2_Naphtaphosforamide
_cod_depositor_comments
'Adding full bibliography for 7706655--7706657.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706656
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.641
_shelx_estimated_absorpt_t_max   0.689
_shelx_res_checksum              28081
_shelx_hkl_checksum              83549