Structural and electronic trends for five coordinate 1(st) row transition metal complexes: Mn(ii) to Zn(ii) captured in a bis(iminopyridine) framework.
Jurca, Titel; Ouanounou, Sarah; Shih, Wei-Chih; Ong, Tiow-Gan; Yap, Glenn P. A.; Korobkov, Ilia; Gorelsky, Serge; Richeson, Darrin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14327–14334; doi:10.1039/c6dt02598f

data_7040234
_publ_section_title
;
 Structural and electronic trends for five coordinate 1(st) row transition
 metal complexes: Mn(ii) to Zn(ii) captured in a bis(iminopyridine)
 framework.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14327
_journal_page_last               14334
_journal_paper_doi               10.1039/c6dt02598f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C48.5 H58 Br2 Cl3 Cu N3'
_chemical_formula_weight         1012.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-28 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.478(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.461(9)
_cell_length_b                   20.210(6)
_cell_length_c                   17.440(5)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.54
_cell_measurement_theta_min      2.49
_cell_volume                     4919(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       \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  0.1363
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59619
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_T_max  0.9351
_exptl_absorpt_correction_T_min  0.7743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         12185
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                7221
_reflns_number_total             12185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02598f2.cif
_cod_data_source_block           darr043a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040230--7040235.cif.
;
_cod_original_cell_volume        4919(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C48.50 H58 Br2 Cl3 Cu N3'
_cod_database_code               7040234