Manganese(ii) and copper(ii) nitrate bis-imidazole coordination polymers: dimensionality and product morphology
Richards, Victoria J.; Blake, Alexander J.; Lewis, William; Nowell, Harriott; Parmenter, Christopher D. J.; Champness, Neil R.; CrystEngComm 15 (2013) 9704–; doi:10.1039/c3ce41082j

data_7211008
_publ_section_title
;
 Manganese(ii) and copper(ii) nitrate bis-imidazole coordination polymers:
 dimensionality and product morphology
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9704
_journal_paper_doi               10.1039/c3ce41082j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C52 H44 Mn N14 O14, C3 H7 N O'
_chemical_formula_sum            'C55 H51 Mn N15 O15'
_chemical_formula_weight         1217.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_date             2012-01-28
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.313(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.385(11)
_cell_length_b                   8.383(3)
_cell_length_c                   20.831(6)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.558
_cell_measurement_theta_min      2.313
_cell_volume                     5222(3)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       \w
_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  0.071
_diffrn_reflns_av_unetI/netI     0.098
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12082
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
R(int) was 0.0909 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.7488.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       plate
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.60
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_gt           0.0839
_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^)+(0.018P)^2^+94.96P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.182
_refine_ls_wR_factor_ref         0.199
_reflns_number_gt                2905
_reflns_number_total             4445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41082j.txt
_cod_data_source_block           mnvrld
_cod_database_code               7211008
_nottingham_internal_coll_name   MNVRLD
_nottingham_internal_coll_number 9929
_nottingham_internal_coll_client VJR/NRC
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_time '40 s'
_nottingham_internal_coll_frame_width '0.3 degrees'
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_user   VJR
_nottingham_internal_coll_date   30/11/10
_nottingham_internal_process_user VJR/WL
_nottingham_internal_process_date 01/12/2010
_nottingham_internal_solution_user VJR
_nottingham_internal_solution_date 02/12/2010
_nottingham_internal_refinement_user VJR/SPA
_nottingham_internal_refinement_date 28/01/2012
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 31/1/2012