Selective modification of the metal coordination environment in heavy alkaline‒earth iodide complexes
Fitts, Lacey S.; Bierschenk, Eric J.; Hanusa, Timothy P.; Rheingold, Arnold L.; Pink, Maren; Young, Victor G.; New J. Chem. 40 (2016) 8229–; doi:10.1039/C6NJ01713D

data_7055703
_publ_section_title
;
 Selective modification of the metal coordination environment in heavy
 alkaline--earth iodide complexes
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              8229
_journal_paper_doi               10.1039/C6NJ01713D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C24 H38 Ca N2 O7, 2(I)'
_chemical_formula_sum            'C24 H38 Ca I2 N2 O7'
_chemical_formula_weight         760.44
_chemical_melting_point          377.5(15)
_chemical_name_common            02250a
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-30 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.616(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.340(2)
_cell_length_b                   15.857(2)
_cell_length_c                   14.444(2)
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.054
_cell_measurement_theta_min      2.57
_cell_volume                     3163.2(7)
_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    SIR-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD platform'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12297
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.4390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1512
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0473P)^2^+6.7699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                2229
_reflns_number_total             2811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj01713d2.cif
_cod_data_source_block           02250a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '376-379' was changed to '377.5(15)'
- the average value was taken and precision was estimated.

'_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 7055702--7055705.cif.
;
_cod_original_cell_volume        3163.1(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7055703
_solvent_exptl_crystal_recrystallization_method THF/toluene