Crystal structure of (((1E,1′E)-(cyclohexane-1,2-diylbis(azanylylidene-κ2 N,N′))bis(methanylylidene))bis(2,1-phenylene))bis((2,6-diisopropylphenyl)amide-κ2 N′′,N′′′)manganese(II), C44H54N4Mn
Ji, Xiangdong; Gao, Wei; Mu, Ying; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 605–607; doi:10.1515/ncrs-2015-0208

data_8106952
_publ_section_title
;
 Crystal structure of
 (((1E,1&#x2032;E)-(cyclohexane-1,2-diylbis(azanylylidene-\k2
 N,N&#x2032;))bis(methanylylidene))bis(2,1-phenylene))bis((2,6-diisopropylphenyl)amide-\k2
 N&#x2032;&#x2032;,N&#x2032;&#x2032;&#x2032;)manganese(II), C44H54N4Mn
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              605
_journal_page_last               607
_journal_paper_doi               10.1515/ncrs-2015-0208
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C44 H54 Mn N4'
_chemical_formula_weight         693.88
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.252(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.315(3)
_cell_length_b                   14.259(3)
_cell_length_c                   18.118(3)
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.48
_cell_volume                     3817.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11174
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0709P)^2^+0.8318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                2962
_reflns_number_total             3742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0208_suppl.cif
_cod_data_source_block           C44H54N4Mn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        3817.1(12)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C44 H54 Mn1 N4'
_cod_database_code               8106952