Big ligands for stabilization of small functionalities in calcium chemistry.
Ruspic, Christian; Harder, Sjoerd; Inorganic chemistry 46 (2007) 10426–10433; doi:10.1021/ic701479r

data_4339424
_publ_section_title
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 Big ligands for stabilization of small functionalities in calcium
 chemistry.
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_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10426
_journal_page_last               10433
_journal_paper_doi               10.1021/ic701479r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C29 H49 Ca N5'
_chemical_formula_weight         507.81
_chemical_name_common            (DIPP-nacnac)CaNH2.(NH3)2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.305(2)
_cell_angle_beta                 104.709(2)
_cell_angle_gamma                93.217(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1128(3)
_cell_length_b                   12.7164(5)
_cell_length_c                   14.2182(5)
_cell_measurement_temperature    183(2)
_cell_volume                     1505.96(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            103194
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9335
_exptl_absorpt_correction_T_min  0.9127
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0658P)^2^+0.3510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                7857
_reflns_number_total             8857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701479r-file001.cif
_cod_data_source_block           hasj43a
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'trclinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1505.96(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339424